CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101780_p0 (1915)

Formula C₃₃H₃₃N₇O₂

MW 559.67

InChIKey NNZKRDMTHUGYPF-IPBZMTRXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.31

logP 5.9347

PSA 129.89

MR 166.633

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.88706

PM7_Total_Energy_ev -6391.13826

PM7_Electronic_Energy_ev -68962.8372

PM7_Dipole_Debye 1.8681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.775

PM7_LUMO_Energy_ev -1.145

PM7_COSMO_Area_square_ang 511.63

PM7_COSMO_Volue_cubic_ang 690.13

PM7_Electron_Affinity_ev 1.145

PM7_Ionization_Energy_ev 8.775

PM7_Energy_Gap_ev 7.63

PM7_Global_Hardness_ev 3.815

PM7_Global_Softness_ev 0.2621231979030144

PM7_Chemical_Potential_ev -4.96

PM7_Electronigativity_ev 4.96

PM7_Back_Donation_Energy_ev -0.95375

PM7_Electrophilicity_ev 3.2243250327653996

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

SMILES c1ccc2c(c1)ccc3c2CCC(C(=O)N3Cc4ccc(cc4)c5ccccc5c6nn[nH]n6)NC(=O)CC(C)(C)N

Canonical_SMILES O=C(CC(N)(C)C)N[C@@H]1CCc2c(N(C1=O)Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)ccc1c2cccc1

InChI 1/C33H33N7O2/c1-33(2,34)19-30(41)35-28-17-16-26-24-8-4-3-7-22(24)15-18-29(26)40(32(28)42)20-21-11-13-23(14-12-21)25-9-5-6-10-27(25)31-36-38-39-37-31/h3-15,18,28H,16-17,19-20,34H2,1-2H3,(H,35,41)(H,36,37,38,39)/f/h35,38H

InChI_3D 1S/C33H33N7O2/c1-33(2,34)19-30(41)35-28-17-16-26-24-8-4-3-7-22(24)15-18-29(26)40(32(28)42)20-21-11-13-23(14-12-21)25-9-5-6-10-27(25)31-36-38-39-37-31/h3-15,18,28H,16-17,19-20,34H2,1-2H3,(H,35,41)(H,36,37,38,39)/t28-/m1/s1

AuxInfo 1/1/N:29,30,1,2,3,4,5,6,8,9,12,13,10,11,7,26,27,14,32,31,21,15,17,16,18,20,19,28,22,25,23,24,33,39,40,34,35,36,37,38,42,41/E:(1,2)(11,12)(13,14)(36,37)(38,39)/F:29,30,1,2,3,4,5,6,8,9,12,13,10,11,7,26,27,14,32,31,21,15,17,16,18,20,19,28,22,25,23,24,33,39,40,35,34,37,36,38,42,41/E:(1,2)(11,12)(13,14)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3;s4;;;d10;s11;d7;d5s7;d6s15;s10d11;d8s17;d9s18;s16;s12d13;s14d20;s19;;;s20;s26;s24s27;;;s21;s25;s29s30s32;s23;d23;d34;s35s36;s22s24s31;s33;s25s28;d24;d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s37;s39;s39;s40;/rC:3.8579,-7.4218,0;3.2802,-8.238,0;-2.8635,.929,0;-2.1225,1.6006,0;3.4398,-6.5134,0;2.2844,-8.1459,0;2.026,-5.5128,0;-2.658,-.0497,0;-1.1664,1.2904,0;-2.0891,-2.7377,0;-.3911,-2.3812,0;-1.8825,-3.7214,0;-.1846,-3.365,0;1.0302,-5.4206,0;2.444,-6.4212,0;1.8664,-7.2375,0;-1.3423,-2.0725,0;-1.7018,-.3599,0;-.9512,.3086,0;.8706,-7.1453,0;-.9292,-4.0401,0;.4525,-6.2369,0;;-1.3109,-6.6071,0;-1.5664,-10.0061,0;.4211,-8.0386,0;-.5576,-8.244,0;-1.3284,-7.607,0;-1.5722,-12.2422,0;-2.915,-12.6859,0;-.7238,-5.0187,0;-2.0159,-10.8994,0;-2.4655,-11.7926,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-.5183,-5.9974,0;-3.3587,-11.3431,0;-2.1152,-9.1702,0;-2.2042,-6.1576,0;-.568,-9.9488,0;4.3557,-7.4678,0;3.4892,-8.6922,0;-3.3391,1.0833,0;-2.2274,2.0895,0;3.7286,-6.1052,0;1.9956,-8.554,0;2.3148,-5.1047,0;-3.0299,-.3839,0;-.796,1.6263,0;-2.564,-2.5813,0;-.0191,-2.047,0;-2.2559,-4.0539,0;.291,-3.5193,0;.8212,-4.9664,0;.4123,-8.5385,0;.9065,-8.1583,0;-.9539,-8.5489,0;-.3486,-8.6982,0;-1.8139,-7.4872,0;-1.3475,-11.7956,0;-1.797,-12.6888,0;-1.1256,-12.467,0;-2.4684,-12.9106,0;-3.3617,-12.4611,0;-3.1398,-13.1325,0;-1.2131,-5.1215,0;-.2345,-4.916,0;-2.4625,-10.6746,0;-1.5693,-11.1241,0;2.0955,.1538,0;-3.7767,-11.6174,0;-3.3874,-10.8439,0;-2.6143,-9.1988,0;

Duplicates CHEMBL101780_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101780_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101780_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101780_p0.sdf

Formula	C₃₃H₃₃N₇O₂
MW	559.67
InChIKey	NNZKRDMTHUGYPF-IPBZMTRXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.31
logP	5.9347
PSA	129.89
MR	166.633
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.88706
PM7_Total_Energy_ev	-6391.13826
PM7_Electronic_Energy_ev	-68962.8372
PM7_Dipole_Debye	1.8681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.775
PM7_LUMO_Energy_ev	-1.145
PM7_COSMO_Area_square_ang	511.63
PM7_COSMO_Volue_cubic_ang	690.13
PM7_Electron_Affinity_ev	1.145
PM7_Ionization_Energy_ev	8.775
PM7_Energy_Gap_ev	7.63
PM7_Global_Hardness_ev	3.815
PM7_Global_Softness_ev	0.2621231979030144
PM7_Chemical_Potential_ev	-4.96
PM7_Electronigativity_ev	4.96
PM7_Back_Donation_Energy_ev	-0.95375
PM7_Electrophilicity_ev	3.2243250327653996
OPENEYE_Name	3-amino-3-methyl-~{N}-[(3~{R})-4-oxo-5-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1~{H}-benzo[g][1]benzazepin-3-yl]butanamide
SMILES	c1ccc2c(c1)ccc3c2CCC(C(=O)N3Cc4ccc(cc4)c5ccccc5c6nn[nH]n6)NC(=O)CC(C)(C)N
Canonical_SMILES	O=C(CC(N)(C)C)N[C@@H]1CCc2c(N(C1=O)Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)ccc1c2cccc1
InChI	1/C33H33N7O2/c1-33(2,34)19-30(41)35-28-17-16-26-24-8-4-3-7-22(24)15-18-29(26)40(32(28)42)20-21-11-13-23(14-12-21)25-9-5-6-10-27(25)31-36-38-39-37-31/h3-15,18,28H,16-17,19-20,34H2,1-2H3,(H,35,41)(H,36,37,38,39)/f/h35,38H
InChI_3D	1S/C33H33N7O2/c1-33(2,34)19-30(41)35-28-17-16-26-24-8-4-3-7-22(24)15-18-29(26)40(32(28)42)20-21-11-13-23(14-12-21)25-9-5-6-10-27(25)31-36-38-39-37-31/h3-15,18,28H,16-17,19-20,34H2,1-2H3,(H,35,41)(H,36,37,38,39)/t28-/m1/s1
AuxInfo	1/1/N:29,30,1,2,3,4,5,6,8,9,12,13,10,11,7,26,27,14,32,31,21,15,17,16,18,20,19,28,22,25,23,24,33,39,40,34,35,36,37,38,42,41/E:(1,2)(11,12)(13,14)(36,37)(38,39)/F:29,30,1,2,3,4,5,6,8,9,12,13,10,11,7,26,27,14,32,31,21,15,17,16,18,20,19,28,22,25,23,24,33,39,40,35,34,37,36,38,42,41/E:(1,2)(11,12)(13,14)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3;s4;;;d10;s11;d7;d5s7;d6s15;s10d11;d8s17;d9s18;s16;s12d13;s14d20;s19;;;s20;s26;s24s27;;;s21;s25;s29s30s32;s23;d23;d34;s35s36;s22s24s31;s33;s25s28;d24;d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s37;s39;s39;s40;/rC:3.8579,-7.4218,0;3.2802,-8.238,0;-2.8635,.929,0;-2.1225,1.6006,0;3.4398,-6.5134,0;2.2844,-8.1459,0;2.026,-5.5128,0;-2.658,-.0497,0;-1.1664,1.2904,0;-2.0891,-2.7377,0;-.3911,-2.3812,0;-1.8825,-3.7214,0;-.1846,-3.365,0;1.0302,-5.4206,0;2.444,-6.4212,0;1.8664,-7.2375,0;-1.3423,-2.0725,0;-1.7018,-.3599,0;-.9512,.3086,0;.8706,-7.1453,0;-.9292,-4.0401,0;.4525,-6.2369,0;;-1.3109,-6.6071,0;-1.5664,-10.0061,0;.4211,-8.0386,0;-.5576,-8.244,0;-1.3284,-7.607,0;-1.5722,-12.2422,0;-2.915,-12.6859,0;-.7238,-5.0187,0;-2.0159,-10.8994,0;-2.4655,-11.7926,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;-.5183,-5.9974,0;-3.3587,-11.3431,0;-2.1152,-9.1702,0;-2.2042,-6.1576,0;-.568,-9.9488,0;4.3557,-7.4678,0;3.4892,-8.6922,0;-3.3391,1.0833,0;-2.2274,2.0895,0;3.7286,-6.1052,0;1.9956,-8.554,0;2.3148,-5.1047,0;-3.0299,-.3839,0;-.796,1.6263,0;-2.564,-2.5813,0;-.0191,-2.047,0;-2.2559,-4.0539,0;.291,-3.5193,0;.8212,-4.9664,0;.4123,-8.5385,0;.9065,-8.1583,0;-.9539,-8.5489,0;-.3486,-8.6982,0;-1.8139,-7.4872,0;-1.3475,-11.7956,0;-1.797,-12.6888,0;-1.1256,-12.467,0;-2.4684,-12.9106,0;-3.3617,-12.4611,0;-3.1398,-13.1325,0;-1.2131,-5.1215,0;-.2345,-4.916,0;-2.4625,-10.6746,0;-1.5693,-11.1241,0;2.0955,.1538,0;-3.7767,-11.6174,0;-3.3874,-10.8439,0;-2.6143,-9.1988,0;
Duplicates	CHEMBL101780_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101780_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101780_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101780_p0.sdf