CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101678 (1801)

Formula C₃₅H₃₂N₂O₂

MW 512.65

InChIKey PASQTUHOWUMREB-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 6

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 2

XLogP3 0

XLogP 7.51

logP 8.0634

PSA 49.41

MR 161.796

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.06589

PM7_Total_Energy_ev -5693.44143

PM7_Electronic_Energy_ev -58400.9186

PM7_Dipole_Debye 6.77807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.769

PM7_LUMO_Energy_ev -0.696

PM7_COSMO_Area_square_ang 493.34

PM7_COSMO_Volue_cubic_ang 651.77

PM7_Electron_Affinity_ev 0.696

PM7_Ionization_Energy_ev 8.769

PM7_Energy_Gap_ev 8.073

PM7_Global_Hardness_ev 4.0365

PM7_Global_Softness_ev 0.24773937817416078

PM7_Chemical_Potential_ev -4.7325

PM7_Electronigativity_ev 4.7325

PM7_Back_Donation_Energy_ev -1.009125

PM7_Electrophilicity_ev 2.774254459308807

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

SMILES c1ccc(cc1)c2ccccc2C(=O)Nc3ccc(cc3)C(=O)N4c5ccccc5CC6(C=CCCC6)CC4

Canonical_SMILES O=C(N1CC[C@]2(Cc3c1cccc3)CCCC=C2)c1ccc(cc1)NC(=O)c1ccccc1c1ccccc1

InChI 1/C35H32N2O2/c38-33(31-15-7-6-14-30(31)26-11-3-1-4-12-26)36-29-19-17-27(18-20-29)34(39)37-24-23-35(21-9-2-10-22-35)25-28-13-5-8-16-32(28)37/h1,3-9,11-21H,2,10,22-25H2,(H,36,38)/f/h36H

InChI_3D 1S/C35H32N2O2/c38-33(31-15-7-6-14-30(31)26-11-3-1-4-12-26)36-29-19-17-27(18-20-29)34(39)37-24-23-35(21-9-2-10-22-35)25-28-13-5-8-16-32(28)37/h1,3-9,11-21H,2,10,22-25H2,(H,36,38)/t35-/m1/s1

AuxInfo 1/1/N:1,30,2,3,6,4,5,7,25,31,8,9,14,10,11,15,12,13,16,17,26,32,33,34,29,18,20,22,24,19,21,23,28,27,35,37,36,39,38/E:(3,4)(11,12)(17,18)(19,20)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5;;;s6;s7;d12;s13;d8s9;d10s18;s12d13;d11s19;d14;d15s22;s16d17;;d25;s20;s21;s22;s25;s30;s31;;s33;s26s29s32s33;s23s27s34;s24s28;d27;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s25;s26;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,5.2605,0;-.0089,5.7655,0;9.8962,.4832,0;8.9415,.1856,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.2604,0;.8631,5.2655,0;4.3524,2.2629,0;5.2155,3.768,0;10.1158,1.4587,0;8.2064,.8636,0;3.4804,2.763,0;4.3435,4.2681,0;0,2.0104,0;0,3.7604,0;5.2155,2.768,0;.872,4.2604,0;9.3808,2.1367,0;8.4261,1.8392,0;3.4715,3.7681,0;10.7991,4.6893,0;10.2382,3.8614,0;6.7336,1.8975,0;1.7395,3.763,0;9.7434,3.0687,0;10.3626,5.589,0;9.3652,5.6608,0;8.8043,4.8329,0;8.2515,4.0794,0;7.5205,3.397,0;9.2408,3.9332,0;7.5982,2.4,0;2.604,4.2655,0;6.7366,.8975,0;1.7424,2.763,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,5.5092,0;-.0111,6.2655,0;10.2637,.1441,0;8.8317,-.3022,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.0098,0;1.2946,5.5181,0;4.3546,1.7629,0;5.6481,4.0187,0;10.5932,1.6075,0;7.7291,.7148,0;3.0489,2.5104,0;4.3435,4.7681,0;11.2978,4.6535,0;10.4565,3.4116,0;10.1573,2.7882,0;10.1089,3.4099,0;10.8435,5.7259,0;10.3113,6.0864,0;9.4871,6.1457,0;8.9088,5.8651,0;8.4453,5.181,0;8.3992,4.5398,0;8.4328,4.5453,0;7.8376,4.3598,0;7.2692,3.8293,0;7.0432,3.2482,0;2.6025,4.7655,0;

Duplicates CHEMBL101678

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101678.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101678.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101678.sdf

Formula	C₃₅H₃₂N₂O₂
MW	512.65
InChIKey	PASQTUHOWUMREB-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	6
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	2
XLogP3	0
XLogP	7.51
logP	8.0634
PSA	49.41
MR	161.796
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.06589
PM7_Total_Energy_ev	-5693.44143
PM7_Electronic_Energy_ev	-58400.9186
PM7_Dipole_Debye	6.77807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.769
PM7_LUMO_Energy_ev	-0.696
PM7_COSMO_Area_square_ang	493.34
PM7_COSMO_Volue_cubic_ang	651.77
PM7_Electron_Affinity_ev	0.696
PM7_Ionization_Energy_ev	8.769
PM7_Energy_Gap_ev	8.073
PM7_Global_Hardness_ev	4.0365
PM7_Global_Softness_ev	0.24773937817416078
PM7_Chemical_Potential_ev	-4.7325
PM7_Electronigativity_ev	4.7325
PM7_Back_Donation_Energy_ev	-1.009125
PM7_Electrophilicity_ev	2.774254459308807
OPENEYE_Name	2-phenyl-~{N}-[4-[(4~{R})-spiro[3,5-dihydro-2~{H}-1-benzazepine-4,3'-cyclohexene]-1-carbonyl]phenyl]benzamide
SMILES	c1ccc(cc1)c2ccccc2C(=O)Nc3ccc(cc3)C(=O)N4c5ccccc5CC6(C=CCCC6)CC4
Canonical_SMILES	O=C(N1CC[C@]2(Cc3c1cccc3)CCCC=C2)c1ccc(cc1)NC(=O)c1ccccc1c1ccccc1
InChI	1/C35H32N2O2/c38-33(31-15-7-6-14-30(31)26-11-3-1-4-12-26)36-29-19-17-27(18-20-29)34(39)37-24-23-35(21-9-2-10-22-35)25-28-13-5-8-16-32(28)37/h1,3-9,11-21H,2,10,22-25H2,(H,36,38)/f/h36H
InChI_3D	1S/C35H32N2O2/c38-33(31-15-7-6-14-30(31)26-11-3-1-4-12-26)36-29-19-17-27(18-20-29)34(39)37-24-23-35(21-9-2-10-22-35)25-28-13-5-8-16-32(28)37/h1,3-9,11-21H,2,10,22-25H2,(H,36,38)/t35-/m1/s1
AuxInfo	1/1/N:1,30,2,3,6,4,5,7,25,31,8,9,14,10,11,15,12,13,16,17,26,32,33,34,29,18,20,22,24,19,21,23,28,27,35,37,36,39,38/E:(3,4)(11,12)(17,18)(19,20)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5;;;s6;s7;d12;s13;d8s9;d10s18;s12d13;d11s19;d14;d15s22;s16d17;;d25;s20;s21;s22;s25;s30;s31;;s33;s26s29s32s33;s23s27s34;s24s28;d27;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s25;s26;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,5.2605,0;-.0089,5.7655,0;9.8962,.4832,0;8.9415,.1856,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.2604,0;.8631,5.2655,0;4.3524,2.2629,0;5.2155,3.768,0;10.1158,1.4587,0;8.2064,.8636,0;3.4804,2.763,0;4.3435,4.2681,0;0,2.0104,0;0,3.7604,0;5.2155,2.768,0;.872,4.2604,0;9.3808,2.1367,0;8.4261,1.8392,0;3.4715,3.7681,0;10.7991,4.6893,0;10.2382,3.8614,0;6.7336,1.8975,0;1.7395,3.763,0;9.7434,3.0687,0;10.3626,5.589,0;9.3652,5.6608,0;8.8043,4.8329,0;8.2515,4.0794,0;7.5205,3.397,0;9.2408,3.9332,0;7.5982,2.4,0;2.604,4.2655,0;6.7366,.8975,0;1.7424,2.763,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,5.5092,0;-.0111,6.2655,0;10.2637,.1441,0;8.8317,-.3022,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.0098,0;1.2946,5.5181,0;4.3546,1.7629,0;5.6481,4.0187,0;10.5932,1.6075,0;7.7291,.7148,0;3.0489,2.5104,0;4.3435,4.7681,0;11.2978,4.6535,0;10.4565,3.4116,0;10.1573,2.7882,0;10.1089,3.4099,0;10.8435,5.7259,0;10.3113,6.0864,0;9.4871,6.1457,0;8.9088,5.8651,0;8.4453,5.181,0;8.3992,4.5398,0;8.4328,4.5453,0;7.8376,4.3598,0;7.2692,3.8293,0;7.0432,3.2482,0;2.6025,4.7655,0;
Duplicates	CHEMBL101678
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101678.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101678.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101678.sdf