Compound detail

SMILES: CC(C)C(=O)/C=C/[C@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C

Formula: C27H40O2 | MW: 396.6150000000002

LogP: 6.263800000000007 | TPSA: 37.3

HBA/HBD: 2/1 | RotB: 4

InChIKey: HCMWLTYORGGFCC-VMORDULLSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Highlighted: 1 pattern Ketone Clear highlight

Bio motif

Michael acceptor H-bond acceptor O H-bond donor Michael acceptor (extended)

Functional group

Carbonyl Ketone Alcohol Enone Alkene ×3 Dienophile

Ring system

Cyclohexane ×2 Cyclopentane

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Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.511960	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT_ID	12	-
DOCK_FINAL_RANK	2.888893	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOM_OK	1	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ARG22	1	-
DOCK_IFP::A:ARG342	1	-
DOCK_IFP::A:ASN20	1	-
DOCK_IFP::A:CYS26	1	-
DOCK_IFP::A:GLN341	1	-
DOCK_IFP::A:GLU343	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:LEU25	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:LEU382	1	-
DOCK_IFP::A:PRO340	1	-
DOCK_IFP::A:PRO344	1	-
DOCK_IFP::A:THR21	1	-
DOCK_IFP::A:THR285	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.483847	-
DOCK_POSE_COUNT	32	-
DOCK_PRE_RANK	2.674303	-
DOCK_PRIMARY_POSE_ID	28227	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T14	-
DOCK_RESIDUE_CONTACTS	A:ARG22;A:ARG342;A:ASN20;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU339;A:LEU382;A:PRO340;A:PRO344;A:THR21;A:THR285	-
DOCK_SCAFFOLD	C1=C2CCCCC2C2CCC3CCCC3C2=C1	-
DOCK_SCORE	-14.698500	-
DOCK_SCORE_INTER	-14.846800	-
DOCK_SCORE_INTER_KCAL	-3.546099	-
DOCK_SCORE_INTER_NORM	-0.511960	-
DOCK_SCORE_INTRA	0.148357	-
DOCK_SCORE_INTRA_KCAL	0.035434	-
DOCK_SCORE_INTRA_NORM	0.005116	-
DOCK_SCORE_KCAL	-3.510678	-
DOCK_SCORE_NORM	-0.506844	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	results_T14_top1000.sdf	-
DOCK_SOURCE_FORMULA	C27H40O2	-
DOCK_SOURCE_HBA	2.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_LOGP	6.263800	-
DOCK_SOURCE_MW	396.615000	-
DOCK_SOURCE_NAME	OHD_TbNat_63	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_TPSA	37.300000	-
DOCK_STRAIN_DELTA	15.576499	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T14	-
EXACT_MASS	396.30283052	Da
FORMULA	C27H40O2	-
HBA	2	-
HBD	1	-
LOGP	6.263800000000007	-
MOL_WEIGHT	396.6150000000002	g/mol
QED_SCORE	0.5691330701574422	-
ROTATABLE_BONDS	4	-
TPSA	37.3	A^2

Samples

Batch	Amount	Purity	State

Containers

Name	Location	QR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection

Target	Experiment	Report	Poses	Best rank	Best score	Native overlap	Native recall	RMSD
T14	T14	dockmulti_91311c650f2e_T14	32 native pose available	2.8888926112081506	-14.6985	9	0.60	-	Best pose

T14 — T14 32 poses · report dockmulti_91311c650f2e_T14

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
206	2.8888926112081506	-0.51196	-14.6985	0	14	9	0.60	0.00	0.00	0.00	-	no	geometry warning; 8 clashes; 4 protein contact clashes; moderate strain Δ 15.6	Open pose
208	3.1361212160322607	-0.490648	-16.8943	2	14	9	0.60	0.00	0.00	0.20	-	no	geometry warning; 9 clashes; 4 protein contact clashes; moderate strain Δ 16.6	Open pose
221	3.224728604945112	-0.491426	-15.2467	3	13	10	0.67	0.17	0.20	0.20	-	no	geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 16.0	Open pose
218	53.07841006309218	-0.637894	-17.2309	4	15	7	0.47	0.00	0.20	0.40	-	no	geometry warning; 10 clashes; 5 protein contact clashes	Open pose
210	53.08328431134712	-0.512848	-18.1893	2	14	7	0.47	0.00	0.00	0.00	-	no	geometry warning; 9 clashes; 5 protein contact clashes	Open pose
236	53.17858945219323	-0.489539	-16.6073	2	15	7	0.47	0.33	0.40	0.40	-	no	geometry warning; 10 clashes; 5 protein contact clashes	Open pose
211	53.2514491915705	-0.477606	-14.0756	1	15	9	0.60	0.00	0.00	0.00	-	no	geometry warning; 9 clashes; 6 protein contact clashes	Open pose
213	53.56476810341982	-0.650003	-19.768	3	16	9	0.60	0.00	0.00	0.00	-	no	geometry warning; 9 clashes; 7 protein contact clashes	Open pose
224	53.714584992643	-0.553464	-17.577	3	8	7	0.47	0.00	0.20	0.20	-	no	geometry warning; 10 clashes; 7 protein contact clashes	Open pose
209	53.92448183888538	-0.488701	-17.1529	0	15	10	0.67	0.00	0.00	0.00	-	no	geometry warning; 9 clashes; 8 protein contact clashes	Open pose
217	53.96365374590703	-0.473513	-16.6485	1	14	9	0.60	0.17	0.20	0.20	-	no	geometry warning; 9 clashes; 8 protein contact clashes	Open pose
232	54.34663303538524	-0.58805	-18.9517	2	14	8	0.53	0.00	0.20	0.20	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash	Open pose
215	54.5149928906007	-0.490292	-15.791	3	15	8	0.53	0.17	0.20	0.20	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash	Open pose
212	54.845142476629555	-0.489306	-12.354	3	14	8	0.53	0.00	0.00	0.00	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash	Open pose
223	55.281927555227625	-0.527584	-17.657	2	9	7	0.47	0.00	0.00	0.00	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash	Open pose
214	55.33574883932682	-0.459605	-14.8435	2	12	9	0.60	0.17	0.20	0.20	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash	Open pose
222	55.5087177414094	-0.561157	-17.9105	3	8	7	0.47	0.00	0.20	0.20	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes	Open pose
226	55.56699254629809	-0.590029	-16.8744	3	11	7	0.47	0.00	0.20	0.20	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes	Open pose
228	55.728663026906084	-0.617672	-16.3484	3	9	7	0.47	0.00	0.20	0.20	-	yes	excluded; geometry warning; 10 clashes; 2 protein clashes	Open pose
227	55.85193027539444	-0.542719	-17.222	3	8	6	0.40	0.00	0.20	0.20	-	yes	excluded; geometry warning; 10 clashes; 2 protein clashes	Open pose
216	55.9721049255926	-0.56659	-17.5897	3	12	8	0.53	0.17	0.20	0.20	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash	Open pose
229	56.251744114122715	-0.618908	-16.0118	3	8	7	0.47	0.00	0.20	0.20	-	yes	excluded; geometry warning; 9 clashes; 2 protein clashes	Open pose
220	56.312608761834746	-0.449407	-13.3924	2	18	9	0.60	0.00	0.00	0.00	-	yes	excluded; geometry warning; 9 clashes; 2 protein clashes	Open pose
231	56.5046306892448	-0.607751	-15.9301	3	15	9	0.60	0.00	0.00	0.20	-	yes	excluded; geometry warning; 10 clashes; 2 protein clashes	Open pose
207	56.52784849333675	-0.535121	-13.2736	3	7	6	0.40	0.00	0.20	0.20	-	yes	excluded; geometry warning; 11 clashes; 2 protein clashes	Open pose
233	56.66117259965633	-0.495218	-17.0328	3	14	9	0.60	0.00	0.00	0.20	-	yes	excluded; geometry warning; 9 clashes; 3 protein clashes	Open pose
225	56.8337304032152	-0.593821	-15.4006	4	10	7	0.47	0.00	0.20	0.40	-	yes	excluded; geometry warning; 9 clashes; 2 protein clashes	Open pose
234	57.08262107085814	-0.599883	-17.0386	2	13	8	0.53	0.00	0.20	0.20	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes	Open pose
230	58.172215122255764	-0.658597	-14.1874	4	13	7	0.47	0.17	0.20	0.20	-	yes	excluded; geometry warning; 11 clashes; 3 protein clashes	Open pose
235	58.43534028759903	-0.743983	-22.8896	3	14	9	0.60	0.17	0.20	0.20	-	yes	excluded; geometry warning; 9 clashes; 2 protein clashes	Open pose
219	58.541399046139894	-0.54616	-12.4704	2	12	8	0.53	0.00	0.20	0.20	-	yes	excluded; geometry warning; 11 clashes; 3 protein clashes	Open pose
237	58.57979199933295	-0.604632	-11.9813	4	12	7	0.47	0.00	0.20	0.20	-	yes	excluded; geometry warning; 10 clashes; 2 protein clashes	Open pose

Heterocycles & Functional Groups

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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex

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Edit compound

OHD_TbNat_63

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Samples

Containers

Docking across targets

Heterocycles & Functional Groups

Heterocycles

Functional Groups

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer

⚗ AI Structural Analysis