CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187502 (2529423)

Formula C₂₄H₂₀ClN₃O

MW 401.89

InChIKey YWLYHFJLXGPKGR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.28

logP 5.5308

PSA 46.09

MR 117.335

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.45514

PM7_Total_Energy_ev -4337.43617

PM7_Electronic_Energy_ev -36774.12902

PM7_Dipole_Debye 6.24141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev -1.474

PM7_COSMO_Area_square_ang 404.44

PM7_COSMO_Volue_cubic_ang 474.24

PM7_Electron_Affinity_ev 1.474

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 7.482

PM7_Global_Hardness_ev 3.741

PM7_Global_Softness_ev 0.2673082063619353

PM7_Chemical_Potential_ev -5.215

PM7_Electronigativity_ev 5.215

PM7_Back_Donation_Energy_ev -0.93525

PM7_Electrophilicity_ev 3.634887062282812

OPENEYE_Name 4-(2-chlorophenyl)-~{N}-methyl-~{N}-(p-tolylmethyl)quinazoline-2-carboxamide

SMILES c1ccc2c(c1)c(nc(n2)C(=O)N(C)Cc3ccc(cc3)C)c4ccccc4Cl

Canonical_SMILES Cc1ccc(cc1)CN(C(=O)c1nc2ccccc2c(n1)c1ccccc1Cl)C

InChI 1/C24H20ClN3O/c1-16-11-13-17(14-12-16)15-28(2)24(29)23-26-21-10-6-4-8-19(21)22(27-23)18-7-3-5-9-20(18)25/h3-14H,15H2,1-2H3

InChI_3D 1S/C24H20ClN3O/c1-16-11-13-17(14-12-16)15-28(2)24(29)23-26-21-10-6-4-8-19(21)22(27-23)18-7-3-5-9-20(18)25/h3-14H,15H2,1-2H3

AuxInfo 1/0/N:22,23,2,1,4,3,6,5,12,11,7,8,9,10,24,15,16,14,13,18,17,19,20,21,29,25,26,27,28/E:(11,12)(13,14)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;s8;s3;s4;d5;d6;s7d8;s9d10;d11s13;d12s14;s13s14;;s20;s15;;s16;s17d20;d19s20;s21s23s24;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s24;/rC:;1.7315,-3.7489,0;0,1.0056,0;2.5946,-4.254,0;.8679,-.4977,0;1.7316,-2.7489,0;7.8133,3.517,0;8.6812,2.0147,0;6.9429,3.0141,0;7.8109,1.5118,0;.8679,1.5135,0;3.4666,-3.7541,0;1.7371,0,0;2.6037,-2.2489,0;8.678,3.0147,0;6.9373,2.009,0;1.7358,1.0056,0;3.4756,-2.749,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3394,1.5082,0;9.5439,3.515,0;5.2059,.0084,0;6.0714,1.5087,0;2.6012,1.5123,0;3.4748,.0023,0;5.2056,1.0084,0;4.3391,2.5082,0;4.3431,-2.2516,0;-.4326,-.2506,0;1.2977,-3.9976,0;-.4337,1.2543,0;2.5923,-4.754,0;.8677,-.9977,0;1.299,-2.4982,0;7.8138,4.017,0;9.1147,1.7655,0;6.5106,3.2653,0;7.8125,1.0118,0;.8679,2.0135,0;3.8981,-4.0067,0;9.794,3.0821,0;9.2938,3.9479,0;9.9768,3.7651,0;4.7059,.0083,0;5.7059,.0086,0;5.206,-.4916,0;5.8213,1.9416,0;6.3216,1.0758,0;

Duplicates CHEMBL5187502

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187502.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187502.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187502.sdf

Formula	C₂₄H₂₀ClN₃O
MW	401.89
InChIKey	YWLYHFJLXGPKGR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.28
logP	5.5308
PSA	46.09
MR	117.335
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.45514
PM7_Total_Energy_ev	-4337.43617
PM7_Electronic_Energy_ev	-36774.12902
PM7_Dipole_Debye	6.24141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	-1.474
PM7_COSMO_Area_square_ang	404.44
PM7_COSMO_Volue_cubic_ang	474.24
PM7_Electron_Affinity_ev	1.474
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	7.482
PM7_Global_Hardness_ev	3.741
PM7_Global_Softness_ev	0.2673082063619353
PM7_Chemical_Potential_ev	-5.215
PM7_Electronigativity_ev	5.215
PM7_Back_Donation_Energy_ev	-0.93525
PM7_Electrophilicity_ev	3.634887062282812
OPENEYE_Name	4-(2-chlorophenyl)-~{N}-methyl-~{N}-(p-tolylmethyl)quinazoline-2-carboxamide
SMILES	c1ccc2c(c1)c(nc(n2)C(=O)N(C)Cc3ccc(cc3)C)c4ccccc4Cl
Canonical_SMILES	Cc1ccc(cc1)CN(C(=O)c1nc2ccccc2c(n1)c1ccccc1Cl)C
InChI	1/C24H20ClN3O/c1-16-11-13-17(14-12-16)15-28(2)24(29)23-26-21-10-6-4-8-19(21)22(27-23)18-7-3-5-9-20(18)25/h3-14H,15H2,1-2H3
InChI_3D	1S/C24H20ClN3O/c1-16-11-13-17(14-12-16)15-28(2)24(29)23-26-21-10-6-4-8-19(21)22(27-23)18-7-3-5-9-20(18)25/h3-14H,15H2,1-2H3
AuxInfo	1/0/N:22,23,2,1,4,3,6,5,12,11,7,8,9,10,24,15,16,14,13,18,17,19,20,21,29,25,26,27,28/E:(11,12)(13,14)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;s8;s3;s4;d5;d6;s7d8;s9d10;d11s13;d12s14;s13s14;;s20;s15;;s16;s17d20;d19s20;s21s23s24;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s24;/rC:;1.7315,-3.7489,0;0,1.0056,0;2.5946,-4.254,0;.8679,-.4977,0;1.7316,-2.7489,0;7.8133,3.517,0;8.6812,2.0147,0;6.9429,3.0141,0;7.8109,1.5118,0;.8679,1.5135,0;3.4666,-3.7541,0;1.7371,0,0;2.6037,-2.2489,0;8.678,3.0147,0;6.9373,2.009,0;1.7358,1.0056,0;3.4756,-2.749,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3394,1.5082,0;9.5439,3.515,0;5.2059,.0084,0;6.0714,1.5087,0;2.6012,1.5123,0;3.4748,.0023,0;5.2056,1.0084,0;4.3391,2.5082,0;4.3431,-2.2516,0;-.4326,-.2506,0;1.2977,-3.9976,0;-.4337,1.2543,0;2.5923,-4.754,0;.8677,-.9977,0;1.299,-2.4982,0;7.8138,4.017,0;9.1147,1.7655,0;6.5106,3.2653,0;7.8125,1.0118,0;.8679,2.0135,0;3.8981,-4.0067,0;9.794,3.0821,0;9.2938,3.9479,0;9.9768,3.7651,0;4.7059,.0083,0;5.7059,.0086,0;5.206,-.4916,0;5.8213,1.9416,0;6.3216,1.0758,0;
Duplicates	CHEMBL5187502
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187502.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187502.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187502.sdf