CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15933 (12665)

Formula C₉H₆ClNO

MW 179.61

InChIKey CTQMJYWDVABFRZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.5938

PSA 33.12

MR 48.776

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.21612

PM7_Total_Energy_ev -1934.10936

PM7_Electronic_Energy_ev -9790.15171

PM7_Dipole_Debye 0.743

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.95

PM7_LUMO_Energy_ev -1.296

PM7_COSMO_Area_square_ang 187.83

PM7_COSMO_Volue_cubic_ang 192.92

PM7_Electron_Affinity_ev 1.296

PM7_Ionization_Energy_ev 8.95

PM7_Energy_Gap_ev 7.654

PM7_Global_Hardness_ev 3.827

PM7_Global_Softness_ev 0.26130128037627387

PM7_Chemical_Potential_ev -5.123

PM7_Electronigativity_ev 5.123

PM7_Back_Donation_Energy_ev -0.95675

PM7_Electrophilicity_ev 3.4289429056702376

OPENEYE_Name 5-chloroquinolin-8-ol

SMILES c1cc2c(c(ccc2Cl)O)nc1

Canonical_SMILES Clc1ccc(c2c1cccn2)O

InChI 1/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H

InChI_3D 1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H

AuxInfo 1/0/N:1,2,4,3,5,6,9,8,7,12,10,11/rA:18nCCCCCCCCCNOClHHHHHH/rB:d1;;d3;s1;s2;s6;s3d7;s4d6;d5s7;s8;s9;s1;s2;s3;s4;s5;s11;/rC:3.4805,-.0073,0;2.6039,-.5053,0;0,1.0089,0;;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;2.6125,1.5125,0;.8707,2.5185,0;.8718,-1.4993,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4338,1.2576,0;-.4326,-.2506,0;3.9191,1.2491,0;.4377,2.7685,0;

Duplicates DB15933

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15933.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15933.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15933.sdf

Formula	C₉H₆ClNO
MW	179.61
InChIKey	CTQMJYWDVABFRZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.5938
PSA	33.12
MR	48.776
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.21612
PM7_Total_Energy_ev	-1934.10936
PM7_Electronic_Energy_ev	-9790.15171
PM7_Dipole_Debye	0.743
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.95
PM7_LUMO_Energy_ev	-1.296
PM7_COSMO_Area_square_ang	187.83
PM7_COSMO_Volue_cubic_ang	192.92
PM7_Electron_Affinity_ev	1.296
PM7_Ionization_Energy_ev	8.95
PM7_Energy_Gap_ev	7.654
PM7_Global_Hardness_ev	3.827
PM7_Global_Softness_ev	0.26130128037627387
PM7_Chemical_Potential_ev	-5.123
PM7_Electronigativity_ev	5.123
PM7_Back_Donation_Energy_ev	-0.95675
PM7_Electrophilicity_ev	3.4289429056702376
OPENEYE_Name	5-chloroquinolin-8-ol
SMILES	c1cc2c(c(ccc2Cl)O)nc1
Canonical_SMILES	Clc1ccc(c2c1cccn2)O
InChI	1/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H
InChI_3D	1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H
AuxInfo	1/0/N:1,2,4,3,5,6,9,8,7,12,10,11/rA:18nCCCCCCCCCNOClHHHHHH/rB:d1;;d3;s1;s2;s6;s3d7;s4d6;d5s7;s8;s9;s1;s2;s3;s4;s5;s11;/rC:3.4805,-.0073,0;2.6039,-.5053,0;0,1.0089,0;;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;2.6125,1.5125,0;.8707,2.5185,0;.8718,-1.4993,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4338,1.2576,0;-.4326,-.2506,0;3.9191,1.2491,0;.4377,2.7685,0;
Duplicates	DB15933
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15933.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15933.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15933.sdf