CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100893 (939)

Formula C₂₉H₂₇ClN₂O₂

MW 471

InChIKey KJWKJEQJUAQMMJ-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.27

logP 7.0498

PSA 49.41

MR 141.37

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.93989

PM7_Total_Energy_ev -5156.15614

PM7_Electronic_Energy_ev -47460.9839

PM7_Dipole_Debye 6.58637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.798

PM7_LUMO_Energy_ev -1.028

PM7_COSMO_Area_square_ang 457.99

PM7_COSMO_Volue_cubic_ang 561.6

PM7_Electron_Affinity_ev 1.028

PM7_Ionization_Energy_ev 8.798

PM7_Energy_Gap_ev 7.77

PM7_Global_Hardness_ev 3.885

PM7_Global_Softness_ev 0.2574002574002574

PM7_Chemical_Potential_ev -4.913

PM7_Electronigativity_ev 4.913

PM7_Back_Donation_Energy_ev -0.97125

PM7_Electrophilicity_ev 3.106508236808237

OPENEYE_Name 2-chloro-~{N}-[4-[(4~{R})-spiro[3,5-dihydro-2~{H}-1-benzazepine-4,3'-cyclohexene]-1-carbonyl]phenyl]benzamide

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2)C(=O)N3c4ccccc4CC5(C=CCCC5)CC3)Cl

Canonical_SMILES O=C(N1CC[C@]2(Cc3c1cccc3)CCCC=C2)c1ccc(cc1)NC(=O)c1ccccc1Cl

InChI 1/C29H27ClN2O2/c30-25-10-4-3-9-24(25)27(33)31-23-14-12-21(13-15-23)28(34)32-19-18-29(16-6-1-7-17-29)20-22-8-2-5-11-26(22)32/h2-6,8-16H,1,7,17-20H2,(H,31,33)/f/h31H

InChI_3D 1S/C29H27ClN2O2/c30-25-10-4-3-9-24(25)27(33)31-23-14-12-21(13-15-23)28(34)32-19-18-29(16-6-1-7-17-29)20-22-8-2-5-11-26(22)32/h2-6,8-16H,1,7,17-20H2,(H,31,33)/t29-/m1/s1

AuxInfo 1/1/N:24,2,1,4,3,19,25,8,5,12,9,6,7,10,11,20,26,27,28,23,13,15,17,14,18,16,22,21,29,34,31,30,33,32/E:(12,13)(14,15)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;s3;d6;s7;s4;s6d7;d5;d8;d9s15;s10d11;d12s14;;d19;s13;s14;s15;s19;s24;s25;;s27;s20s23s26s27;s16s21s28;s17s22;d21;d22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;/rC:;8.6857,7.3833,0;8.4603,6.409,0;-.8675,.4975,0;.8675,.4975,0;4.3494,3.4976,0;3.4863,5.0027,0;7.9546,8.0656,0;7.5038,6.1171,0;3.4774,2.9976,0;2.6143,4.5027,0;-.8675,1.5027,0;4.3495,4.4976,0;.8675,1.5027,0;6.9982,7.7737,0;6.7728,6.7994,0;2.6054,3.4976,0;0,2.0104,0;5.5115,10.2871,0;5.9428,9.3848,0;5.8676,5.3682,0;1.735,2.0001,0;6.377,8.5573,0;4.5145,10.3648,0;3.9488,9.5402,0;4.38,8.6379,0;4.7512,7.7803,0;4.9708,6.8047,0;5.377,8.5603,0;5.8705,6.3682,0;1.7379,3.0001,0;6.7321,4.8656,0;2.5995,1.4976,0;0,3.0104,0;0,-.5,0;9.1639,7.5292,0;8.8258,6.0678,0;-1.3001,.2469,0;1.3001,.2469,0;4.782,3.247,0;3.4885,5.5027,0;8.0673,8.5527,0;7.3911,5.6299,0;3.4774,2.4976,0;2.1828,4.7552,0;-1.3012,1.7514,0;5.7944,10.6994,0;6.4412,9.346,0;6.8281,8.7729,0;6.2672,9.0451,0;4.6394,10.8489,0;4.0594,10.5717,0;3.5919,9.8904,0;3.542,9.2495,0;3.8983,8.5039,0;4.4283,8.1403,0;4.4406,8.1721,0;4.3001,7.5647,0;4.4708,6.8062,0;4.8581,6.3176,0;1.3057,3.2514,0;

Duplicates CHEMBL100893

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100893.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100893.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100893.sdf

Formula	C₂₉H₂₇ClN₂O₂
MW	471
InChIKey	KJWKJEQJUAQMMJ-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.27
logP	7.0498
PSA	49.41
MR	141.37
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.93989
PM7_Total_Energy_ev	-5156.15614
PM7_Electronic_Energy_ev	-47460.9839
PM7_Dipole_Debye	6.58637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.798
PM7_LUMO_Energy_ev	-1.028
PM7_COSMO_Area_square_ang	457.99
PM7_COSMO_Volue_cubic_ang	561.6
PM7_Electron_Affinity_ev	1.028
PM7_Ionization_Energy_ev	8.798
PM7_Energy_Gap_ev	7.77
PM7_Global_Hardness_ev	3.885
PM7_Global_Softness_ev	0.2574002574002574
PM7_Chemical_Potential_ev	-4.913
PM7_Electronigativity_ev	4.913
PM7_Back_Donation_Energy_ev	-0.97125
PM7_Electrophilicity_ev	3.106508236808237
OPENEYE_Name	2-chloro-~{N}-[4-[(4~{R})-spiro[3,5-dihydro-2~{H}-1-benzazepine-4,3'-cyclohexene]-1-carbonyl]phenyl]benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)C(=O)N3c4ccccc4CC5(C=CCCC5)CC3)Cl
Canonical_SMILES	O=C(N1CC[C@]2(Cc3c1cccc3)CCCC=C2)c1ccc(cc1)NC(=O)c1ccccc1Cl
InChI	1/C29H27ClN2O2/c30-25-10-4-3-9-24(25)27(33)31-23-14-12-21(13-15-23)28(34)32-19-18-29(16-6-1-7-17-29)20-22-8-2-5-11-26(22)32/h2-6,8-16H,1,7,17-20H2,(H,31,33)/f/h31H
InChI_3D	1S/C29H27ClN2O2/c30-25-10-4-3-9-24(25)27(33)31-23-14-12-21(13-15-23)28(34)32-19-18-29(16-6-1-7-17-29)20-22-8-2-5-11-26(22)32/h2-6,8-16H,1,7,17-20H2,(H,31,33)/t29-/m1/s1
AuxInfo	1/1/N:24,2,1,4,3,19,25,8,5,12,9,6,7,10,11,20,26,27,28,23,13,15,17,14,18,16,22,21,29,34,31,30,33,32/E:(12,13)(14,15)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;s3;d6;s7;s4;s6d7;d5;d8;d9s15;s10d11;d12s14;;d19;s13;s14;s15;s19;s24;s25;;s27;s20s23s26s27;s16s21s28;s17s22;d21;d22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;/rC:;8.6857,7.3833,0;8.4603,6.409,0;-.8675,.4975,0;.8675,.4975,0;4.3494,3.4976,0;3.4863,5.0027,0;7.9546,8.0656,0;7.5038,6.1171,0;3.4774,2.9976,0;2.6143,4.5027,0;-.8675,1.5027,0;4.3495,4.4976,0;.8675,1.5027,0;6.9982,7.7737,0;6.7728,6.7994,0;2.6054,3.4976,0;0,2.0104,0;5.5115,10.2871,0;5.9428,9.3848,0;5.8676,5.3682,0;1.735,2.0001,0;6.377,8.5573,0;4.5145,10.3648,0;3.9488,9.5402,0;4.38,8.6379,0;4.7512,7.7803,0;4.9708,6.8047,0;5.377,8.5603,0;5.8705,6.3682,0;1.7379,3.0001,0;6.7321,4.8656,0;2.5995,1.4976,0;0,3.0104,0;0,-.5,0;9.1639,7.5292,0;8.8258,6.0678,0;-1.3001,.2469,0;1.3001,.2469,0;4.782,3.247,0;3.4885,5.5027,0;8.0673,8.5527,0;7.3911,5.6299,0;3.4774,2.4976,0;2.1828,4.7552,0;-1.3012,1.7514,0;5.7944,10.6994,0;6.4412,9.346,0;6.8281,8.7729,0;6.2672,9.0451,0;4.6394,10.8489,0;4.0594,10.5717,0;3.5919,9.8904,0;3.542,9.2495,0;3.8983,8.5039,0;4.4283,8.1403,0;4.4406,8.1721,0;4.3001,7.5647,0;4.4708,6.8062,0;4.8581,6.3176,0;1.3057,3.2514,0;
Duplicates	CHEMBL100893
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100893.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100893.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100893.sdf