CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195502_s0 (2538227)

Formula C₁₅H₁₃ClN₂O

MW 272.73

InChIKey ZDFFMEAQARQRHC-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

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 3.46

logP 3.9693

PSA 41.13

MR 83.1359

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.68929

PM7_Total_Energy_ev -2952.39716

PM7_Electronic_Energy_ev -20001.9979

PM7_Dipole_Debye 7.34503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.833

PM7_LUMO_Energy_ev -0.571

PM7_COSMO_Area_square_ang 280.75

PM7_COSMO_Volue_cubic_ang 308.65

PM7_Electron_Affinity_ev 0.571

PM7_Ionization_Energy_ev 8.833

PM7_Energy_Gap_ev 8.262

PM7_Global_Hardness_ev 4.131

PM7_Global_Softness_ev 0.2420721374969741

PM7_Chemical_Potential_ev -4.702

PM7_Electronigativity_ev 4.702

PM7_Back_Donation_Energy_ev -1.03275

PM7_Electrophilicity_ev 2.6759627208908254

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

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

Canonical_SMILES Cc1ccccc1[C@H]1NC(=O)c2c(N1)cccc2Cl

InChI 1/C15H13ClN2O/c1-9-5-2-3-6-10(9)14-17-12-8-4-7-11(16)13(12)15(19)18-14/h2-8,14,17H,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C15H13ClN2O/c1-9-5-2-3-6-10(9)14-17-12-8-4-7-11(16)13(12)15(19)18-14/h2-8,14,17H,1H3,(H,18,19)/t14-/m1/s1

AuxInfo 1/1/N:15,2,1,3,5,4,7,6,10,9,12,11,8,14,13,19,16,17,18/F:m/rA:32cCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s6d8;d7s8;s8;s9;s10;s11s14;s13s14;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s15;s16;s17;/rC:3.7657,4.3602,0;4.7495,4.5396,0;0,1.0056,0;3.4237,3.4205,0;5.3979,3.7715,0;.8679,1.5135,0;;1.7371,0,0;4.0721,2.6524,0;5.0624,2.824,0;1.7358,1.0056,0;.8679,-.4977,0;2.6038,-.4989,0;3.4735,1.0079,0;5.7075,2.0598,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;.8676,-1.4977,0;3.4432,4.7423,0;4.9184,5.0102,0;-.4337,1.2543,0;2.9314,3.3329,0;5.8898,3.8612,0;.8679,2.0135,0;-.4326,-.2506,0;3.966,.9214,0;6.0896,2.3823,0;5.3254,1.7373,0;6.03,1.6777,0;2.5998,2.0123,0;3.9078,-.2477,0;

Duplicates CHEMBL5195502_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195502_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195502_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195502_s0.sdf

Formula	C₁₅H₁₃ClN₂O
MW	272.73
InChIKey	ZDFFMEAQARQRHC-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
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	3.46
logP	3.9693
PSA	41.13
MR	83.1359
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.68929
PM7_Total_Energy_ev	-2952.39716
PM7_Electronic_Energy_ev	-20001.9979
PM7_Dipole_Debye	7.34503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.833
PM7_LUMO_Energy_ev	-0.571
PM7_COSMO_Area_square_ang	280.75
PM7_COSMO_Volue_cubic_ang	308.65
PM7_Electron_Affinity_ev	0.571
PM7_Ionization_Energy_ev	8.833
PM7_Energy_Gap_ev	8.262
PM7_Global_Hardness_ev	4.131
PM7_Global_Softness_ev	0.2420721374969741
PM7_Chemical_Potential_ev	-4.702
PM7_Electronigativity_ev	4.702
PM7_Back_Donation_Energy_ev	-1.03275
PM7_Electrophilicity_ev	2.6759627208908254
OPENEYE_Name	(2~{R})-5-chloro-2-(o-tolyl)-2,3-dihydro-1~{H}-quinazolin-4-one
SMILES	c1ccc(c(c1)C2Nc3cccc(c3C(=O)N2)Cl)C
Canonical_SMILES	Cc1ccccc1[C@H]1NC(=O)c2c(N1)cccc2Cl
InChI	1/C15H13ClN2O/c1-9-5-2-3-6-10(9)14-17-12-8-4-7-11(16)13(12)15(19)18-14/h2-8,14,17H,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C15H13ClN2O/c1-9-5-2-3-6-10(9)14-17-12-8-4-7-11(16)13(12)15(19)18-14/h2-8,14,17H,1H3,(H,18,19)/t14-/m1/s1
AuxInfo	1/1/N:15,2,1,3,5,4,7,6,10,9,12,11,8,14,13,19,16,17,18/F:m/rA:32cCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s6d8;d7s8;s8;s9;s10;s11s14;s13s14;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s15;s16;s17;/rC:3.7657,4.3602,0;4.7495,4.5396,0;0,1.0056,0;3.4237,3.4205,0;5.3979,3.7715,0;.8679,1.5135,0;;1.7371,0,0;4.0721,2.6524,0;5.0624,2.824,0;1.7358,1.0056,0;.8679,-.4977,0;2.6038,-.4989,0;3.4735,1.0079,0;5.7075,2.0598,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;.8676,-1.4977,0;3.4432,4.7423,0;4.9184,5.0102,0;-.4337,1.2543,0;2.9314,3.3329,0;5.8898,3.8612,0;.8679,2.0135,0;-.4326,-.2506,0;3.966,.9214,0;6.0896,2.3823,0;5.3254,1.7373,0;6.03,1.6777,0;2.5998,2.0123,0;3.9078,-.2477,0;
Duplicates	CHEMBL5195502_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195502_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195502_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195502_s0.sdf