CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104297 (4446)

Formula C₁₁H₈ClNO₄

MW 253.64

InChIKey GEUWRNTWGHPTPU-KGCNKATMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 1.6737

PSA 79.39

MR 62.8812

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.10629

PM7_Total_Energy_ev -3093.58818

PM7_Electronic_Energy_ev -17946.89899

PM7_Dipole_Debye 4.12157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.708

PM7_LUMO_Energy_ev -1.528

PM7_COSMO_Area_square_ang 247.19

PM7_COSMO_Volue_cubic_ang 260.74

PM7_Electron_Affinity_ev 1.528

PM7_Ionization_Energy_ev 9.708

PM7_Energy_Gap_ev 8.18

PM7_Global_Hardness_ev 4.09

PM7_Global_Softness_ev 0.24449877750611246

PM7_Chemical_Potential_ev -5.618

PM7_Electronigativity_ev 5.618

PM7_Back_Donation_Energy_ev -1.0225

PM7_Electrophilicity_ev 3.8584259168704156

OPENEYE_Name methyl 7-chloro-4-hydroxy-2-oxo-1~{H}-quinoline-3-carboxylate

SMILES c1cc(cc2c1c(c(c(=O)[nH]2)C(=O)OC)O)Cl

Canonical_SMILES COC(=O)c1c(=O)[nH]c2c(c1O)ccc(c2)Cl

InChI 1/C11H8ClNO4/c1-17-11(16)8-9(14)6-3-2-5(12)4-7(6)13-10(8)15/h2-4H,1H3,(H2,13,14,15)/f/h13-14H

InChI_3D 1S/C11H8ClNO4/c1-17-11(16)8-9(14)6-3-2-5(12)4-7(6)13-10(8)15/h2-4H,1H3,(H2,13,14,15)

AuxInfo 1/1/N:11,2,1,3,6,4,5,8,7,9,10,17,12,15,13,14,16/F:m/rA:25nCCCCCCCCCCCNOOOOClHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;s8;;s5s9;d9;d10;s7;s10s11;s6;s1;s2;s3;s11;s11;s11;s12;s15;/rC:.8707,-.4993,0;;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.3437,-.5122,0;6.0757,-.5219,0;2.6125,1.5125,0;4.3535,1.4968,0;4.3381,-1.5121,0;2.5983,-1.5053,0;5.2125,-.017,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;6.3282,-.0903,0;5.8233,-.9535,0;6.5073,-.7743,0;2.614,2.0125,0;3.0299,-1.7577,0;

Duplicates CHEMBL104297

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104297.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104297.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104297.sdf

Formula	C₁₁H₈ClNO₄
MW	253.64
InChIKey	GEUWRNTWGHPTPU-KGCNKATMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	1.6737
PSA	79.39
MR	62.8812
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.10629
PM7_Total_Energy_ev	-3093.58818
PM7_Electronic_Energy_ev	-17946.89899
PM7_Dipole_Debye	4.12157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.708
PM7_LUMO_Energy_ev	-1.528
PM7_COSMO_Area_square_ang	247.19
PM7_COSMO_Volue_cubic_ang	260.74
PM7_Electron_Affinity_ev	1.528
PM7_Ionization_Energy_ev	9.708
PM7_Energy_Gap_ev	8.18
PM7_Global_Hardness_ev	4.09
PM7_Global_Softness_ev	0.24449877750611246
PM7_Chemical_Potential_ev	-5.618
PM7_Electronigativity_ev	5.618
PM7_Back_Donation_Energy_ev	-1.0225
PM7_Electrophilicity_ev	3.8584259168704156
OPENEYE_Name	methyl 7-chloro-4-hydroxy-2-oxo-1~{H}-quinoline-3-carboxylate
SMILES	c1cc(cc2c1c(c(c(=O)[nH]2)C(=O)OC)O)Cl
Canonical_SMILES	COC(=O)c1c(=O)[nH]c2c(c1O)ccc(c2)Cl
InChI	1/C11H8ClNO4/c1-17-11(16)8-9(14)6-3-2-5(12)4-7(6)13-10(8)15/h2-4H,1H3,(H2,13,14,15)/f/h13-14H
InChI_3D	1S/C11H8ClNO4/c1-17-11(16)8-9(14)6-3-2-5(12)4-7(6)13-10(8)15/h2-4H,1H3,(H2,13,14,15)
AuxInfo	1/1/N:11,2,1,3,6,4,5,8,7,9,10,17,12,15,13,14,16/F:m/rA:25nCCCCCCCCCCCNOOOOClHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;s8;;s5s9;d9;d10;s7;s10s11;s6;s1;s2;s3;s11;s11;s11;s12;s15;/rC:.8707,-.4993,0;;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;4.3437,-.5122,0;6.0757,-.5219,0;2.6125,1.5125,0;4.3535,1.4968,0;4.3381,-1.5121,0;2.5983,-1.5053,0;5.2125,-.017,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;6.3282,-.0903,0;5.8233,-.9535,0;6.5073,-.7743,0;2.614,2.0125,0;3.0299,-1.7577,0;
Duplicates	CHEMBL104297
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104297.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104297.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104297.sdf