CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48489 (14019)

Formula C₉H₆ClNO

MW 179.61

InChIKey XANCOYIVTNZKOE-UHFFFAOYNA-N

Entry_Date 2023-11-01

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 2.16

logP 2.5938

PSA 33.12

MR 48.776

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.02486

PM7_Total_Energy_ev -1934.21433

PM7_Electronic_Energy_ev -9637.08498

PM7_Dipole_Debye 4.25717

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.264

PM7_LUMO_Energy_ev -1.479

PM7_COSMO_Area_square_ang 191.02

PM7_COSMO_Volue_cubic_ang 193.37

PM7_Electron_Affinity_ev 1.479

PM7_Ionization_Energy_ev 9.264

PM7_Energy_Gap_ev 7.785

PM7_Global_Hardness_ev 3.8925

PM7_Global_Softness_ev 0.25690430314707774

PM7_Chemical_Potential_ev -5.3715

PM7_Electronigativity_ev 5.3715

PM7_Back_Donation_Energy_ev -0.973125

PM7_Electrophilicity_ev 3.7062315028901733

OPENEYE_Name 2-chloroquinolin-6-ol

SMILES c1cc(nc2c1cc(cc2)O)Cl

Canonical_SMILES Oc1ccc2c(c1)ccc(n2)Cl

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

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

AuxInfo 1/0/N:1,3,2,4,5,6,8,7,9,12,10,11/rA:18nCCCCCCCCCNOClHHHHHH/rB:;d2;d1;;s1s5;s2d6;s3d5;s4;s7d9;s8;s9;s1;s2;s3;s4;s5;s11;/rC:2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;3.4848,1.0014,0;2.6125,1.5125,0;-.8653,-.5013,0;4.3535,1.4968,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;-.8646,-1.0013,0;

Duplicates ChEBI48489

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48489.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48489.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48489.sdf

Formula	C₉H₆ClNO
MW	179.61
InChIKey	XANCOYIVTNZKOE-UHFFFAOYNA-N
Entry_Date	2023-11-01
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	2.16
logP	2.5938
PSA	33.12
MR	48.776
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.02486
PM7_Total_Energy_ev	-1934.21433
PM7_Electronic_Energy_ev	-9637.08498
PM7_Dipole_Debye	4.25717
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.264
PM7_LUMO_Energy_ev	-1.479
PM7_COSMO_Area_square_ang	191.02
PM7_COSMO_Volue_cubic_ang	193.37
PM7_Electron_Affinity_ev	1.479
PM7_Ionization_Energy_ev	9.264
PM7_Energy_Gap_ev	7.785
PM7_Global_Hardness_ev	3.8925
PM7_Global_Softness_ev	0.25690430314707774
PM7_Chemical_Potential_ev	-5.3715
PM7_Electronigativity_ev	5.3715
PM7_Back_Donation_Energy_ev	-0.973125
PM7_Electrophilicity_ev	3.7062315028901733
OPENEYE_Name	2-chloroquinolin-6-ol
SMILES	c1cc(nc2c1cc(cc2)O)Cl
Canonical_SMILES	Oc1ccc2c(c1)ccc(n2)Cl
InChI	1/C9H6ClNO/c10-9-4-1-6-5-7(12)2-3-8(6)11-9/h1-5,12H
InChI_3D	1S/C9H6ClNO/c10-9-4-1-6-5-7(12)2-3-8(6)11-9/h1-5,12H
AuxInfo	1/0/N:1,3,2,4,5,6,8,7,9,12,10,11/rA:18nCCCCCCCCCNOClHHHHHH/rB:;d2;d1;;s1s5;s2d6;s3d5;s4;s7d9;s8;s9;s1;s2;s3;s4;s5;s11;/rC:2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;3.4848,1.0014,0;2.6125,1.5125,0;-.8653,-.5013,0;4.3535,1.4968,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;-.8646,-1.0013,0;
Duplicates	ChEBI48489
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48489.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48489.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48489.sdf