CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100600_p0 (630)

Formula C₃₂H₃₃N₃O₂

MW 491.63

InChIKey ZHHOSLRDOYVCAT-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.91

logP 6.7546

PSA 75.43

MR 153.461

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.41992

PM7_Total_Energy_ev -5525.48428

PM7_Electronic_Energy_ev -55170.48246

PM7_Dipole_Debye 3.60238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev -1.003

PM7_COSMO_Area_square_ang 501.92

PM7_COSMO_Volue_cubic_ang 623.03

PM7_Electron_Affinity_ev 1.003

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 7.648

PM7_Global_Hardness_ev 3.824

PM7_Global_Softness_ev 0.2615062761506276

PM7_Chemical_Potential_ev -4.827

PM7_Electronigativity_ev 4.827

PM7_Back_Donation_Energy_ev -0.956

PM7_Electrophilicity_ev 3.0465388336820083

OPENEYE_Name 3-amino-3-methyl-~{N}-[(3~{R})-4-oxo-5-[(4-phenylphenyl)methyl]-2,3-dihydro-1~{H}-benzo[g][1]benzazepin-3-yl]butanamide

SMILES c1ccc(cc1)c2ccc(cc2)CN3c4ccc5ccccc5c4CCC(C3=O)NC(=O)CC(C)(C)N

Canonical_SMILES O=C(CC(N)(C)C)N[C@@H]1CCc2c(N(C1=O)Cc1ccc(cc1)c1ccccc1)ccc1c2cccc1

InChI 1/C32H33N3O2/c1-32(2,33)20-30(36)34-28-18-17-27-26-11-7-6-10-25(26)16-19-29(27)35(31(28)37)21-22-12-14-24(15-13-22)23-8-4-3-5-9-23/h3-16,19,28H,17-18,20-21,33H2,1-2H3,(H,34,36)/f/h34H

InChI_3D 1S/C32H33N3O2/c1-32(2,33)20-30(36)34-28-18-17-27-26-11-7-6-10-25(26)16-19-29(27)35(31(28)37)21-22-12-14-24(15-13-22)23-8-4-3-5-9-23/h3-16,19,28H,17-18,20-21,33H2,1-2H3,(H,34,36)/t28-/m1/s1

AuxInfo 1/1/N:28,29,1,4,5,2,3,9,10,6,7,13,14,11,12,8,25,26,15,31,30,21,18,19,16,17,20,27,22,24,23,32,34,35,33,37,36/E:(1,2)(4,5)(8,9)(12,13)(14,15)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;;;d11;s12;d8;d6s8;d7s16;d9s10;s11d12s18;s17;s13d14;s15d20;;;s20;s25;s23s26;;;s21;s24;s28s29s31;s22s23s30;s32;s24s27;d23;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s34;s34;s35;/rC:;-3.9902,9.3139,0;-3.2572,9.9941,0;-.8675,.4975,0;.8675,.4975,0;-3.7677,8.339,0;-2.3016,9.6993,0;-2.5896,7.0693,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,3.5079,0;-.8675,3.5079,0;.8675,4.5131,0;-.8675,4.5131,0;-1.634,6.7745,0;-2.8121,8.0442,0;-2.0791,8.7244,0;0,2.0104,0;0,3.0104,0;-1.1235,8.4296,0;0,5.0208,0;-.901,7.4547,0;.901,7.4547,0;3.5264,8.2336,0;-.5,9.2114,0;.5,9.2114,0;1.1235,8.4296,0;4.8945,6.4649,0;6.2293,6.932,0;0,6.0208,0;4.4274,7.7997,0;5.3284,7.3659,0;0,7.0208,0;5.7622,8.2668,0;2.7002,7.6703,0;1.6828,6.8312,0;3.4517,9.2308,0;0,-.5,0;-4.468,9.4613,0;-3.3684,10.4815,0;-1.3001,.2469,0;1.3001,.2469,0;-4.1342,7.9989,0;-1.9351,10.0394,0;-2.9561,6.7292,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,3.2573,0;-1.3002,3.2573,0;1.3012,4.7618,0;-1.3012,4.7618,0;-1.5228,6.287,0;-.3887,9.6989,0;-.9505,9.4284,0;.9505,9.4284,0;.3887,9.6989,0;1.4352,8.8205,0;4.444,6.6818,0;5.345,6.2479,0;4.6775,6.0144,0;6.4463,7.3825,0;6.0124,6.4815,0;6.6798,6.715,0;.5,6.0208,0;-.5,6.0208,0;4.2104,7.3493,0;4.6443,8.2502,0;5.4806,8.6799,0;6.2608,8.3042,0;2.7375,7.1717,0;

Duplicates CHEMBL100600_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100600_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100600_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100600_p0.sdf

Formula	C₃₂H₃₃N₃O₂
MW	491.63
InChIKey	ZHHOSLRDOYVCAT-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.91
logP	6.7546
PSA	75.43
MR	153.461
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.41992
PM7_Total_Energy_ev	-5525.48428
PM7_Electronic_Energy_ev	-55170.48246
PM7_Dipole_Debye	3.60238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	-1.003
PM7_COSMO_Area_square_ang	501.92
PM7_COSMO_Volue_cubic_ang	623.03
PM7_Electron_Affinity_ev	1.003
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	7.648
PM7_Global_Hardness_ev	3.824
PM7_Global_Softness_ev	0.2615062761506276
PM7_Chemical_Potential_ev	-4.827
PM7_Electronigativity_ev	4.827
PM7_Back_Donation_Energy_ev	-0.956
PM7_Electrophilicity_ev	3.0465388336820083
OPENEYE_Name	3-amino-3-methyl-~{N}-[(3~{R})-4-oxo-5-[(4-phenylphenyl)methyl]-2,3-dihydro-1~{H}-benzo[g][1]benzazepin-3-yl]butanamide
SMILES	c1ccc(cc1)c2ccc(cc2)CN3c4ccc5ccccc5c4CCC(C3=O)NC(=O)CC(C)(C)N
Canonical_SMILES	O=C(CC(N)(C)C)N[C@@H]1CCc2c(N(C1=O)Cc1ccc(cc1)c1ccccc1)ccc1c2cccc1
InChI	1/C32H33N3O2/c1-32(2,33)20-30(36)34-28-18-17-27-26-11-7-6-10-25(26)16-19-29(27)35(31(28)37)21-22-12-14-24(15-13-22)23-8-4-3-5-9-23/h3-16,19,28H,17-18,20-21,33H2,1-2H3,(H,34,36)/f/h34H
InChI_3D	1S/C32H33N3O2/c1-32(2,33)20-30(36)34-28-18-17-27-26-11-7-6-10-25(26)16-19-29(27)35(31(28)37)21-22-12-14-24(15-13-22)23-8-4-3-5-9-23/h3-16,19,28H,17-18,20-21,33H2,1-2H3,(H,34,36)/t28-/m1/s1
AuxInfo	1/1/N:28,29,1,4,5,2,3,9,10,6,7,13,14,11,12,8,25,26,15,31,30,21,18,19,16,17,20,27,22,24,23,32,34,35,33,37,36/E:(1,2)(4,5)(8,9)(12,13)(14,15)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;;;d11;s12;d8;d6s8;d7s16;d9s10;s11d12s18;s17;s13d14;s15d20;;;s20;s25;s23s26;;;s21;s24;s28s29s31;s22s23s30;s32;s24s27;d23;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s34;s34;s35;/rC:;-3.9902,9.3139,0;-3.2572,9.9941,0;-.8675,.4975,0;.8675,.4975,0;-3.7677,8.339,0;-2.3016,9.6993,0;-2.5896,7.0693,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,3.5079,0;-.8675,3.5079,0;.8675,4.5131,0;-.8675,4.5131,0;-1.634,6.7745,0;-2.8121,8.0442,0;-2.0791,8.7244,0;0,2.0104,0;0,3.0104,0;-1.1235,8.4296,0;0,5.0208,0;-.901,7.4547,0;.901,7.4547,0;3.5264,8.2336,0;-.5,9.2114,0;.5,9.2114,0;1.1235,8.4296,0;4.8945,6.4649,0;6.2293,6.932,0;0,6.0208,0;4.4274,7.7997,0;5.3284,7.3659,0;0,7.0208,0;5.7622,8.2668,0;2.7002,7.6703,0;1.6828,6.8312,0;3.4517,9.2308,0;0,-.5,0;-4.468,9.4613,0;-3.3684,10.4815,0;-1.3001,.2469,0;1.3001,.2469,0;-4.1342,7.9989,0;-1.9351,10.0394,0;-2.9561,6.7292,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,3.2573,0;-1.3002,3.2573,0;1.3012,4.7618,0;-1.3012,4.7618,0;-1.5228,6.287,0;-.3887,9.6989,0;-.9505,9.4284,0;.9505,9.4284,0;.3887,9.6989,0;1.4352,8.8205,0;4.444,6.6818,0;5.345,6.2479,0;4.6775,6.0144,0;6.4463,7.3825,0;6.0124,6.4815,0;6.6798,6.715,0;.5,6.0208,0;-.5,6.0208,0;4.2104,7.3493,0;4.6443,8.2502,0;5.4806,8.6799,0;6.2608,8.3042,0;2.7375,7.1717,0;
Duplicates	CHEMBL100600_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100600_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100600_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100600_p0.sdf