CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197320_s0 (2540187)

Formula C₁₄H₁₀Cl₂N₂O

MW 293.15

InChIKey SXLHCJHVONYIBN-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 4.3143

PSA 41.13

MR 83.1799

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.4471

PM7_Total_Energy_ev -3055.81322

PM7_Electronic_Energy_ev -20089.58228

PM7_Dipole_Debye 8.23601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev -0.94

PM7_COSMO_Area_square_ang 277.09

PM7_COSMO_Volue_cubic_ang 310.08

PM7_Electron_Affinity_ev 0.94

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -4.886

PM7_Electronigativity_ev 4.886

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 3.0249614799797264

OPENEYE_Name (2~{R})-5-chloro-2-(2-chlorophenyl)-2,3-dihydro-1~{H}-quinazolin-4-one

SMILES c1ccc(c(c1)C2Nc3cccc(c3C(=O)N2)Cl)Cl

Canonical_SMILES Clc1ccccc1[C@H]1NC(=O)c2c(N1)cccc2Cl

InChI 1/C14H10Cl2N2O/c15-9-5-2-1-4-8(9)13-17-11-7-3-6-10(16)12(11)14(19)18-13/h1-7,13,17H,(H,18,19)/f/h18H

InChI_3D 1S/C14H10Cl2N2O/c15-9-5-2-1-4-8(9)13-17-11-7-3-6-10(16)12(11)14(19)18-13/h1-7,13,17H,(H,18,19)/t13-/m1/s1

AuxInfo 1/1/N:1,2,3,4,6,7,5,9,12,11,10,8,14,13,19,18,15,16,17/F:m/rA:29cCCCCCCCCCCCCCCNNOClClHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d7s8;d6s9;s8;s9;s10s14;s13s14;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;/rC:3.7657,4.3602,0;4.7495,4.5396,0;0,1.0056,0;3.4237,3.4205,0;.8679,1.5135,0;5.3979,3.7715,0;;1.7371,0,0;4.0721,2.6524,0;1.7358,1.0056,0;.8679,-.4977,0;5.0624,2.824,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;.8676,-1.4977,0;5.7075,2.0598,0;3.4432,4.7423,0;4.9184,5.0102,0;-.4337,1.2543,0;2.9314,3.3329,0;.8679,2.0135,0;5.8898,3.8612,0;-.4326,-.2506,0;3.966,.9214,0;2.5998,2.0123,0;3.9078,-.2477,0;

Duplicates CHEMBL5197320_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197320_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197320_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197320_s0.sdf

Formula	C₁₄H₁₀Cl₂N₂O
MW	293.15
InChIKey	SXLHCJHVONYIBN-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	4.3143
PSA	41.13
MR	83.1799
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.4471
PM7_Total_Energy_ev	-3055.81322
PM7_Electronic_Energy_ev	-20089.58228
PM7_Dipole_Debye	8.23601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	-0.94
PM7_COSMO_Area_square_ang	277.09
PM7_COSMO_Volue_cubic_ang	310.08
PM7_Electron_Affinity_ev	0.94
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-4.886
PM7_Electronigativity_ev	4.886
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	3.0249614799797264
OPENEYE_Name	(2~{R})-5-chloro-2-(2-chlorophenyl)-2,3-dihydro-1~{H}-quinazolin-4-one
SMILES	c1ccc(c(c1)C2Nc3cccc(c3C(=O)N2)Cl)Cl
Canonical_SMILES	Clc1ccccc1[C@H]1NC(=O)c2c(N1)cccc2Cl
InChI	1/C14H10Cl2N2O/c15-9-5-2-1-4-8(9)13-17-11-7-3-6-10(16)12(11)14(19)18-13/h1-7,13,17H,(H,18,19)/f/h18H
InChI_3D	1S/C14H10Cl2N2O/c15-9-5-2-1-4-8(9)13-17-11-7-3-6-10(16)12(11)14(19)18-13/h1-7,13,17H,(H,18,19)/t13-/m1/s1
AuxInfo	1/1/N:1,2,3,4,6,7,5,9,12,11,10,8,14,13,19,18,15,16,17/F:m/rA:29cCCCCCCCCCCCCCCNNOClClHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d7s8;d6s9;s8;s9;s10s14;s13s14;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;/rC:3.7657,4.3602,0;4.7495,4.5396,0;0,1.0056,0;3.4237,3.4205,0;.8679,1.5135,0;5.3979,3.7715,0;;1.7371,0,0;4.0721,2.6524,0;1.7358,1.0056,0;.8679,-.4977,0;5.0624,2.824,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;.8676,-1.4977,0;5.7075,2.0598,0;3.4432,4.7423,0;4.9184,5.0102,0;-.4337,1.2543,0;2.9314,3.3329,0;.8679,2.0135,0;5.8898,3.8612,0;-.4326,-.2506,0;3.966,.9214,0;2.5998,2.0123,0;3.9078,-.2477,0;
Duplicates	CHEMBL5197320_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197320_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197320_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197320_s0.sdf