CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194300_s0 (2536903)

Formula C₁₅H₁₃ClN₂O

MW 272.73

InChIKey VOJLXLQBFZYPGY-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 4.7635

PM7_Total_Energy_ev -2952.46061

PM7_Electronic_Energy_ev -19683.32242

PM7_Dipole_Debye 7.76868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.825

PM7_LUMO_Energy_ev -0.553

PM7_COSMO_Area_square_ang 283.98

PM7_COSMO_Volue_cubic_ang 306.79

PM7_Electron_Affinity_ev 0.553

PM7_Ionization_Energy_ev 8.825

PM7_Energy_Gap_ev 8.272

PM7_Global_Hardness_ev 4.136

PM7_Global_Softness_ev 0.24177949709864605

PM7_Chemical_Potential_ev -4.689

PM7_Electronigativity_ev 4.689

PM7_Back_Donation_Energy_ev -1.034

PM7_Electrophilicity_ev 2.65796917311412

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

SMILES c1cc2c(c(c1)Cl)C(=O)NC(N2)c3ccc(cc3)C

Canonical_SMILES Cc1ccc(cc1)[C@H]1NC(=O)c2c(N1)cccc2Cl

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

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

AuxInfo 1/1/N:15,1,7,6,4,5,2,3,10,9,12,11,8,14,13,19,16,17,18/E:(5,6)(7,8)/F:m/E:m/rA:32cCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;s8;s9;s10;s11s14;s13s14;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s15;s16;s17;/rC:0,1.0056,0;5.8372,1.4735,0;5.537,-.2354,0;6.8272,1.2995,0;6.5271,-.4093,0;.8679,1.5135,0;;1.7371,0,0;5.1971,.7051,0;7.1772,.3573,0;1.7358,1.0056,0;.8679,-.4977,0;2.6038,-.4989,0;3.4735,1.0079,0;8.1621,.1843,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;.8676,-1.4977,0;-.4337,1.2543,0;5.6652,1.9429,0;5.2153,-.6181,0;7.1473,1.6837,0;6.697,-.8795,0;.8679,2.0135,0;-.4326,-.2506,0;3.6445,1.4777,0;8.2486,.6767,0;8.0756,-.3082,0;8.6546,.0978,0;2.5998,2.0123,0;3.9078,-.2477,0;

Duplicates CHEMBL5194300_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194300_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194300_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194300_s0.sdf

Formula	C₁₅H₁₃ClN₂O
MW	272.73
InChIKey	VOJLXLQBFZYPGY-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	4.7635
PM7_Total_Energy_ev	-2952.46061
PM7_Electronic_Energy_ev	-19683.32242
PM7_Dipole_Debye	7.76868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.825
PM7_LUMO_Energy_ev	-0.553
PM7_COSMO_Area_square_ang	283.98
PM7_COSMO_Volue_cubic_ang	306.79
PM7_Electron_Affinity_ev	0.553
PM7_Ionization_Energy_ev	8.825
PM7_Energy_Gap_ev	8.272
PM7_Global_Hardness_ev	4.136
PM7_Global_Softness_ev	0.24177949709864605
PM7_Chemical_Potential_ev	-4.689
PM7_Electronigativity_ev	4.689
PM7_Back_Donation_Energy_ev	-1.034
PM7_Electrophilicity_ev	2.65796917311412
OPENEYE_Name	(2~{R})-5-chloro-2-(p-tolyl)-2,3-dihydro-1~{H}-quinazolin-4-one
SMILES	c1cc2c(c(c1)Cl)C(=O)NC(N2)c3ccc(cc3)C
Canonical_SMILES	Cc1ccc(cc1)[C@H]1NC(=O)c2c(N1)cccc2Cl
InChI	1/C15H13ClN2O/c1-9-5-7-10(8-6-9)14-17-12-4-2-3-11(16)13(12)15(19)18-14/h2-8,14,17H,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C15H13ClN2O/c1-9-5-7-10(8-6-9)14-17-12-4-2-3-11(16)13(12)15(19)18-14/h2-8,14,17H,1H3,(H,18,19)/t14-/m1/s1
AuxInfo	1/1/N:15,1,7,6,4,5,2,3,10,9,12,11,8,14,13,19,16,17,18/E:(5,6)(7,8)/F:m/E:m/rA:32cCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;s8;s9;s10;s11s14;s13s14;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s15;s16;s17;/rC:0,1.0056,0;5.8372,1.4735,0;5.537,-.2354,0;6.8272,1.2995,0;6.5271,-.4093,0;.8679,1.5135,0;;1.7371,0,0;5.1971,.7051,0;7.1772,.3573,0;1.7358,1.0056,0;.8679,-.4977,0;2.6038,-.4989,0;3.4735,1.0079,0;8.1621,.1843,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;.8676,-1.4977,0;-.4337,1.2543,0;5.6652,1.9429,0;5.2153,-.6181,0;7.1473,1.6837,0;6.697,-.8795,0;.8679,2.0135,0;-.4326,-.2506,0;3.6445,1.4777,0;8.2486,.6767,0;8.0756,-.3082,0;8.6546,.0978,0;2.5998,2.0123,0;3.9078,-.2477,0;
Duplicates	CHEMBL5194300_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194300_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194300_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194300_s0.sdf