CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100600_p7 (631)

Formula C₃₂H₃₄N₃O₂

MW 492.64

InChIKey ZHHOSLRDOYVCAT-ISPAKYRGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.57

logP 5.3375

PSA 77.05

MR 154.719

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.23085

PM7_Total_Energy_ev -5532.64587

PM7_Electronic_Energy_ev -55097.81504

PM7_Dipole_Debye 32.45409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.301

PM7_LUMO_Energy_ev -3.489

PM7_COSMO_Area_square_ang 510.8

PM7_COSMO_Volue_cubic_ang 617.83

PM7_Electron_Affinity_ev 3.489

PM7_Ionization_Energy_ev 10.301

PM7_Energy_Gap_ev 6.812

PM7_Global_Hardness_ev 3.406

PM7_Global_Softness_ev 0.29359953024075164

PM7_Chemical_Potential_ev -6.895

PM7_Electronigativity_ev 6.895

PM7_Back_Donation_Energy_ev -0.8515

PM7_Electrophilicity_ev 6.979011303581914

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

SMILES c1ccc(cc1)c2ccc(cc2)CN3c4ccc5ccccc5c4CCC(C3=O)NC(=O)CC(C)(C)[NH3+]

Canonical_SMILES O=C(CC([NH3+])(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)/p+1/fC32H34N3O2/h33-34H/q+1

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)/p+1/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:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/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;-2.8507,8.559,0;.5,9.2114,0;-.5,9.2114,0;-1.1235,8.4296,0;-3.6984,10.6282,0;-2.6265,11.5507,0;0,6.0208,0;-2.776,9.5562,0;-2.7012,10.5534,0;0,7.0208,0;-1.704,10.4787,0;-2.0245,7.9957,0;-1.6828,6.8312,0;-3.7517,8.1252,0;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;1.3001,3.2573,0;-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;-3.7358,10.1296,0;-3.6611,11.1268,0;-4.197,10.6655,0;-3.1251,11.588,0;-2.1279,11.5133,0;-2.5892,12.0493,0;-.5,6.0208,0;.5,6.0208,0;-3.2746,9.5936,0;-2.2774,9.5189,0;-1.6667,10.9773,0;-1.7414,9.9801,0;-2.0618,7.4971,0;-1.2054,10.4414,0;

Duplicates CHEMBL100600_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100600_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100600_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100600_p7.sdf

Formula	C₃₂H₃₄N₃O₂
MW	492.64
InChIKey	ZHHOSLRDOYVCAT-ISPAKYRGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.57
logP	5.3375
PSA	77.05
MR	154.719
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.23085
PM7_Total_Energy_ev	-5532.64587
PM7_Electronic_Energy_ev	-55097.81504
PM7_Dipole_Debye	32.45409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.301
PM7_LUMO_Energy_ev	-3.489
PM7_COSMO_Area_square_ang	510.8
PM7_COSMO_Volue_cubic_ang	617.83
PM7_Electron_Affinity_ev	3.489
PM7_Ionization_Energy_ev	10.301
PM7_Energy_Gap_ev	6.812
PM7_Global_Hardness_ev	3.406
PM7_Global_Softness_ev	0.29359953024075164
PM7_Chemical_Potential_ev	-6.895
PM7_Electronigativity_ev	6.895
PM7_Back_Donation_Energy_ev	-0.8515
PM7_Electrophilicity_ev	6.979011303581914
OPENEYE_Name	[1,1-dimethyl-3-oxo-3-[[(3~{R})-4-oxo-5-[(4-phenylphenyl)methyl]-2,3-dihydro-1~{H}-benzo[g][1]benzazepin-3-yl]amino]propyl]ammonium
SMILES	c1ccc(cc1)c2ccc(cc2)CN3c4ccc5ccccc5c4CCC(C3=O)NC(=O)CC(C)(C)[NH3+]
Canonical_SMILES	O=C(CC([NH3+])(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)/p+1/fC32H34N3O2/h33-34H/q+1
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)/p+1/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:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/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;-2.8507,8.559,0;.5,9.2114,0;-.5,9.2114,0;-1.1235,8.4296,0;-3.6984,10.6282,0;-2.6265,11.5507,0;0,6.0208,0;-2.776,9.5562,0;-2.7012,10.5534,0;0,7.0208,0;-1.704,10.4787,0;-2.0245,7.9957,0;-1.6828,6.8312,0;-3.7517,8.1252,0;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;1.3001,3.2573,0;-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;-3.7358,10.1296,0;-3.6611,11.1268,0;-4.197,10.6655,0;-3.1251,11.588,0;-2.1279,11.5133,0;-2.5892,12.0493,0;-.5,6.0208,0;.5,6.0208,0;-3.2746,9.5936,0;-2.2774,9.5189,0;-1.6667,10.9773,0;-1.7414,9.9801,0;-2.0618,7.4971,0;-1.2054,10.4414,0;
Duplicates	CHEMBL100600_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100600_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100600_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100600_p7.sdf