CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192509_p7 (2534896)

Formula C₃₁H₃₂Cl₂N₄O₄

MW 595.52

InChIKey RLWJAQOAGHDLCN-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.26

logP 4.7747

PSA 99.58

MR 167.648

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.7598

PM7_Total_Energy_ev -6696.98169

PM7_Electronic_Energy_ev -66384.19614

PM7_Dipole_Debye 7.98243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.049

PM7_LUMO_Energy_ev -1.124

PM7_COSMO_Area_square_ang 545.67

PM7_COSMO_Volue_cubic_ang 673.67

PM7_Electron_Affinity_ev 1.124

PM7_Ionization_Energy_ev 8.049

PM7_Energy_Gap_ev 6.925

PM7_Global_Hardness_ev 3.4625

PM7_Global_Softness_ev 0.2888086642599278

PM7_Chemical_Potential_ev -4.5865

PM7_Electronigativity_ev 4.5865

PM7_Back_Donation_Energy_ev -0.865625

PM7_Electrophilicity_ev 3.0376869675090252

OPENEYE_Name 1-[4-(2,9-dichloro-5,5-dimethyl-6-oxo-pyrido[2,3-d][1]benzazepin-7-yl)phenyl]-3-[(tetrahydropyran-4-ylammonio)methyl]azetidine-3-carboxylate

SMILES c1cc(cc2c1-c3cc(cnc3C(C(=O)N2c4ccc(cc4)N5CC(C5)(C(=O)[O-])C[NH2+]C6CCOCC6)(C)C)Cl)Cl

Canonical_SMILES Clc1ccc2c(c1)N(c1ccc(cc1)N1CC(C1)(C[NH2+]C1CCOCC1)C(=O)O)C(=O)C(c1c2cc(Cl)cn1)(C)C

InChI 1/C31H32Cl2N4O4/c1-30(2)27-25(13-20(33)15-34-27)24-8-3-19(32)14-26(24)37(28(30)38)23-6-4-22(5-7-23)36-17-31(18-36,29(39)40)16-35-21-9-11-41-12-10-21/h3-8,13-15,21,35H,9-12,16-18H2,1-2H3,(H,39,40)/f/h35H

InChI_3D 1S/C31H32Cl2N4O4/c1-30(2)27-25(13-20(33)15-34-27)24-8-3-19(32)14-26(24)37(28(30)38)23-6-4-22(5-7-23)36-17-31(18-36,29(39)40)16-35-21-9-11-41-12-10-21/h3-8,13-15,21,35H,9-12,16-18H2,1-2H3,(H,39,40)/p+1

AuxInfo 1/1/N:29,30,6,4,5,2,3,1,20,21,24,25,7,8,9,31,22,23,15,16,26,13,12,10,11,14,17,18,19,27,28,40,41,32,35,34,33,36,37,39,38/E:(1,2)(4,5)(6,7)(9,10)(11,12)(17,18)(39,40)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOO-ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;s1;d7s10;s2d3;s4d5;s8d10;s6d8;s7d9;s11;;;;;;;s20;s21;s20s21;s17s18;s19s22s23;s27;s27;s28;s9d17;s12s14s18;s13s22s23;s26s31;d18;d19;s24s25;s19;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s35;s35;/rC:3.3566,-.6357,0;5.1019,2.3475,0;4.0118,3.6973,0;5.8839,2.979,0;4.7939,4.3289,0;4.3594,-.7901,0;1.6296,-.6322,0;4.6233,.9516,0;;2.9881,.3042,0;1.9881,.3064,0;4.1698,2.7099,0;5.7339,3.9729,0;3.6213,1.0979,0;4.9928,.0036,0;.6317,-.7851,0;1.3564,1.0913,0;2.4789,2.5129,0;8.6064,5.3837,0;8.5316,10.8608,0;7.091,9.894,0;6.6178,5.5955,0;7.5062,4.4953,0;7.9715,11.6955,0;6.5308,10.7286,0;8.0885,9.9643,0;1.5722,2.0747,0;7.6121,5.4896,0;-.1778,2.0641,0;1.1764,3.7794,0;7.7974,7.2298,0;.3664,.9377,0;3.3918,2.0816,0;6.5119,4.6012,0;7.9032,8.2241,0;2.4745,3.5129,0;9.1953,6.1919,0;6.9682,11.6336,0;9.0119,4.4696,0;5.9814,-.1468,0;.2695,-1.7172,0;3.0442,-1.0261,0;5.1787,1.8534,0;3.545,3.8765,0;6.3499,2.7978,0;4.7149,4.8226,0;4.5413,-1.2559,0;1.9436,-1.0213,0;4.9346,1.3429,0;-.4942,-.076,0;8.9349,10.5652,0;8.8924,11.207,0;6.6339,9.6912,0;7.2118,9.4088,0;6.6707,6.0927,0;6.1206,5.6484,0;7.4533,3.9981,0;8.0034,4.4424,0;8.4291,11.8969,0;7.8535,12.1814,0;6.1259,11.0219,0;6.171,10.3814,0;8.5687,9.8249,0;-.1747,1.5641,0;-.1808,2.5641,0;-.6778,2.0611,0;.6894,3.6663,0;1.6635,3.8924,0;1.0634,4.2664,0;8.2946,7.1768,0;7.3002,7.2827,0;7.4061,8.2771,0;8.4004,8.1712,0;

Duplicates CHEMBL5192509_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192509_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192509_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192509_p7.sdf

Formula	C₃₁H₃₂Cl₂N₄O₄
MW	595.52
InChIKey	RLWJAQOAGHDLCN-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.26
logP	4.7747
PSA	99.58
MR	167.648
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.7598
PM7_Total_Energy_ev	-6696.98169
PM7_Electronic_Energy_ev	-66384.19614
PM7_Dipole_Debye	7.98243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.049
PM7_LUMO_Energy_ev	-1.124
PM7_COSMO_Area_square_ang	545.67
PM7_COSMO_Volue_cubic_ang	673.67
PM7_Electron_Affinity_ev	1.124
PM7_Ionization_Energy_ev	8.049
PM7_Energy_Gap_ev	6.925
PM7_Global_Hardness_ev	3.4625
PM7_Global_Softness_ev	0.2888086642599278
PM7_Chemical_Potential_ev	-4.5865
PM7_Electronigativity_ev	4.5865
PM7_Back_Donation_Energy_ev	-0.865625
PM7_Electrophilicity_ev	3.0376869675090252
OPENEYE_Name	1-[4-(2,9-dichloro-5,5-dimethyl-6-oxo-pyrido[2,3-d][1]benzazepin-7-yl)phenyl]-3-[(tetrahydropyran-4-ylammonio)methyl]azetidine-3-carboxylate
SMILES	c1cc(cc2c1-c3cc(cnc3C(C(=O)N2c4ccc(cc4)N5CC(C5)(C(=O)[O-])C[NH2+]C6CCOCC6)(C)C)Cl)Cl
Canonical_SMILES	Clc1ccc2c(c1)N(c1ccc(cc1)N1CC(C1)(C[NH2+]C1CCOCC1)C(=O)O)C(=O)C(c1c2cc(Cl)cn1)(C)C
InChI	1/C31H32Cl2N4O4/c1-30(2)27-25(13-20(33)15-34-27)24-8-3-19(32)14-26(24)37(28(30)38)23-6-4-22(5-7-23)36-17-31(18-36,29(39)40)16-35-21-9-11-41-12-10-21/h3-8,13-15,21,35H,9-12,16-18H2,1-2H3,(H,39,40)/f/h35H
InChI_3D	1S/C31H32Cl2N4O4/c1-30(2)27-25(13-20(33)15-34-27)24-8-3-19(32)14-26(24)37(28(30)38)23-6-4-22(5-7-23)36-17-31(18-36,29(39)40)16-35-21-9-11-41-12-10-21/h3-8,13-15,21,35H,9-12,16-18H2,1-2H3,(H,39,40)/p+1
AuxInfo	1/1/N:29,30,6,4,5,2,3,1,20,21,24,25,7,8,9,31,22,23,15,16,26,13,12,10,11,14,17,18,19,27,28,40,41,32,35,34,33,36,37,39,38/E:(1,2)(4,5)(6,7)(9,10)(11,12)(17,18)(39,40)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOO-ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;s1;d7s10;s2d3;s4d5;s8d10;s6d8;s7d9;s11;;;;;;;s20;s21;s20s21;s17s18;s19s22s23;s27;s27;s28;s9d17;s12s14s18;s13s22s23;s26s31;d18;d19;s24s25;s19;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s35;s35;/rC:3.3566,-.6357,0;5.1019,2.3475,0;4.0118,3.6973,0;5.8839,2.979,0;4.7939,4.3289,0;4.3594,-.7901,0;1.6296,-.6322,0;4.6233,.9516,0;;2.9881,.3042,0;1.9881,.3064,0;4.1698,2.7099,0;5.7339,3.9729,0;3.6213,1.0979,0;4.9928,.0036,0;.6317,-.7851,0;1.3564,1.0913,0;2.4789,2.5129,0;8.6064,5.3837,0;8.5316,10.8608,0;7.091,9.894,0;6.6178,5.5955,0;7.5062,4.4953,0;7.9715,11.6955,0;6.5308,10.7286,0;8.0885,9.9643,0;1.5722,2.0747,0;7.6121,5.4896,0;-.1778,2.0641,0;1.1764,3.7794,0;7.7974,7.2298,0;.3664,.9377,0;3.3918,2.0816,0;6.5119,4.6012,0;7.9032,8.2241,0;2.4745,3.5129,0;9.1953,6.1919,0;6.9682,11.6336,0;9.0119,4.4696,0;5.9814,-.1468,0;.2695,-1.7172,0;3.0442,-1.0261,0;5.1787,1.8534,0;3.545,3.8765,0;6.3499,2.7978,0;4.7149,4.8226,0;4.5413,-1.2559,0;1.9436,-1.0213,0;4.9346,1.3429,0;-.4942,-.076,0;8.9349,10.5652,0;8.8924,11.207,0;6.6339,9.6912,0;7.2118,9.4088,0;6.6707,6.0927,0;6.1206,5.6484,0;7.4533,3.9981,0;8.0034,4.4424,0;8.4291,11.8969,0;7.8535,12.1814,0;6.1259,11.0219,0;6.171,10.3814,0;8.5687,9.8249,0;-.1747,1.5641,0;-.1808,2.5641,0;-.6778,2.0611,0;.6894,3.6663,0;1.6635,3.8924,0;1.0634,4.2664,0;8.2946,7.1768,0;7.3002,7.2827,0;7.4061,8.2771,0;8.4004,8.1712,0;
Duplicates	CHEMBL5192509_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192509_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192509_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192509_p7.sdf