CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196748 (2539573)

Formula C₁₅H₁₁ClN₂O

MW 270.72

InChIKey QXLAOCDPGHPKEH-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 3.5519

PSA 45.75

MR 77.7757

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.89895

PM7_Total_Energy_ev -2925.50395

PM7_Electronic_Energy_ev -18975.40555

PM7_Dipole_Debye 4.75807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.281

PM7_LUMO_Energy_ev -1.167

PM7_COSMO_Area_square_ang 280.73

PM7_COSMO_Volue_cubic_ang 299.58

PM7_Electron_Affinity_ev 1.167

PM7_Ionization_Energy_ev 9.281

PM7_Energy_Gap_ev 8.114

PM7_Global_Hardness_ev 4.057

PM7_Global_Softness_ev 0.24648755237860487

PM7_Chemical_Potential_ev -5.224

PM7_Electronigativity_ev 5.224

PM7_Back_Donation_Energy_ev -1.01425

PM7_Electrophilicity_ev 3.363344343110673

OPENEYE_Name 5-chloro-2-(m-tolyl)-3~{H}-quinazolin-4-one

SMILES c1cc(cc(c1)C)c2nc3cccc(c3c(=O)[nH]2)Cl

Canonical_SMILES Cc1cccc(c1)c1nc2cccc(c2c(=O)[nH]1)Cl

InChI 1/C15H11ClN2O/c1-9-4-2-5-10(8-9)14-17-12-7-3-6-11(16)13(12)15(19)18-14/h2-8H,1H3,(H,17,18,19)/f/h18H

InChI_3D 1S/C15H11ClN2O/c1-9-4-2-5-10(8-9)14-17-12-7-3-6-11(16)13(12)15(19)18-14/h2-8H,1H3,(H,17,18,19)

AuxInfo 1/1/N:15,1,2,4,3,6,5,7,10,8,12,11,9,13,14,19,16,17,18/F:m/rA:30nCCCCCCCCCCCCCCCNNOClHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3d7;;d4s7;s5d9;d6s9;s8;s9;s10;s11d13;s13s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s17;/rC:5.2042,3.0123,0;0,1.0056,0;4.3405,2.5082,0;6.0756,2.5112,0;.8679,1.5135,0;;5.2108,1.0071,0;4.3394,1.5082,0;1.7371,0,0;6.0833,1.5061,0;1.7358,1.0056,0;.8679,-.4977,0;3.4735,1.0079,0;2.6038,-.4989,0;6.9502,1.0076,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;.8676,-1.4977,0;5.2026,3.5122,0;-.4337,1.2543,0;3.9071,2.7574,0;6.5075,2.7632,0;.8679,2.0135,0;-.4326,-.2506,0;5.2102,.5071,0;7.1995,1.4411,0;6.701,.5741,0;7.3837,.7584,0;3.9078,-.2477,0;

Duplicates CHEMBL5196748

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196748.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196748.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196748.sdf

Formula	C₁₅H₁₁ClN₂O
MW	270.72
InChIKey	QXLAOCDPGHPKEH-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	3.5519
PSA	45.75
MR	77.7757
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.89895
PM7_Total_Energy_ev	-2925.50395
PM7_Electronic_Energy_ev	-18975.40555
PM7_Dipole_Debye	4.75807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.281
PM7_LUMO_Energy_ev	-1.167
PM7_COSMO_Area_square_ang	280.73
PM7_COSMO_Volue_cubic_ang	299.58
PM7_Electron_Affinity_ev	1.167
PM7_Ionization_Energy_ev	9.281
PM7_Energy_Gap_ev	8.114
PM7_Global_Hardness_ev	4.057
PM7_Global_Softness_ev	0.24648755237860487
PM7_Chemical_Potential_ev	-5.224
PM7_Electronigativity_ev	5.224
PM7_Back_Donation_Energy_ev	-1.01425
PM7_Electrophilicity_ev	3.363344343110673
OPENEYE_Name	5-chloro-2-(m-tolyl)-3~{H}-quinazolin-4-one
SMILES	c1cc(cc(c1)C)c2nc3cccc(c3c(=O)[nH]2)Cl
Canonical_SMILES	Cc1cccc(c1)c1nc2cccc(c2c(=O)[nH]1)Cl
InChI	1/C15H11ClN2O/c1-9-4-2-5-10(8-9)14-17-12-7-3-6-11(16)13(12)15(19)18-14/h2-8H,1H3,(H,17,18,19)/f/h18H
InChI_3D	1S/C15H11ClN2O/c1-9-4-2-5-10(8-9)14-17-12-7-3-6-11(16)13(12)15(19)18-14/h2-8H,1H3,(H,17,18,19)
AuxInfo	1/1/N:15,1,2,4,3,6,5,7,10,8,12,11,9,13,14,19,16,17,18/F:m/rA:30nCCCCCCCCCCCCCCCNNOClHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3d7;;d4s7;s5d9;d6s9;s8;s9;s10;s11d13;s13s14;d14;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s17;/rC:5.2042,3.0123,0;0,1.0056,0;4.3405,2.5082,0;6.0756,2.5112,0;.8679,1.5135,0;;5.2108,1.0071,0;4.3394,1.5082,0;1.7371,0,0;6.0833,1.5061,0;1.7358,1.0056,0;.8679,-.4977,0;3.4735,1.0079,0;2.6038,-.4989,0;6.9502,1.0076,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;.8676,-1.4977,0;5.2026,3.5122,0;-.4337,1.2543,0;3.9071,2.7574,0;6.5075,2.7632,0;.8679,2.0135,0;-.4326,-.2506,0;5.2102,.5071,0;7.1995,1.4411,0;6.701,.5741,0;7.3837,.7584,0;3.9078,-.2477,0;
Duplicates	CHEMBL5196748
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196748.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196748.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196748.sdf