CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191103 (2533386)

Formula C₁₆H₁₀ClNO₂

MW 283.71

InChIKey FTEWYGPKBUSJTI-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 4.2534

PSA 50.19

MR 79.1483

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.72567

PM7_Total_Energy_ev -3143.26182

PM7_Electronic_Energy_ev -20162.15916

PM7_Dipole_Debye 2.01154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.37

PM7_LUMO_Energy_ev -1.768

PM7_COSMO_Area_square_ang 288.94

PM7_COSMO_Volue_cubic_ang 312.01

PM7_Electron_Affinity_ev 1.768

PM7_Ionization_Energy_ev 9.37

PM7_Energy_Gap_ev 7.602

PM7_Global_Hardness_ev 3.801

PM7_Global_Softness_ev 0.26308866087871613

PM7_Chemical_Potential_ev -5.569

PM7_Electronigativity_ev 5.569

PM7_Back_Donation_Energy_ev -0.95025

PM7_Electrophilicity_ev 4.079684425151276

OPENEYE_Name 2-(4-chlorophenyl)quinoline-4-carboxylic acid

SMILES c1ccc2c(c1)c(cc(n2)c3ccc(cc3)Cl)C(=O)O

Canonical_SMILES Clc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)O

InChI 1/C16H10ClNO2/c17-11-7-5-10(6-8-11)15-9-13(16(19)20)12-3-1-2-4-14(12)18-15/h1-9H,(H,19,20)/f/h19H

InChI_3D 1S/C16H10ClNO2/c17-11-7-5-10(6-8-11)15-9-13(16(19)20)12-3-1-2-4-14(12)18-15/h1-9H,(H,19,20)

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,9,11,14,10,12,13,15,16,20,17,18,19/E:(5,6)(7,8)(19,20)/F:1,2,3,6,4,5,7,8,9,11,14,10,12,13,15,16,20,17,19,18/E:(5,6)(7,8)/rA:30nCCCCCCCCCCCCCCCCNOOClHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;s9s11;s12;s13d15;d16;s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;/rC:;0,1.0089,0;.8707,-.4993,0;4.3559,2.4968,0;5.2154,.9896,0;.8707,1.5185,0;5.2291,2.9948,0;6.0886,1.4876,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;1.7414,1.0089,0;6.0999,2.4927,0;3.4848,1.0014,0;2.5983,-1.5053,0;2.6125,1.5125,0;1.7295,-2.0004,0;3.4615,-2.0101,0;6.9686,2.988,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;3.9239,2.7485,0;5.212,.4897,0;.8707,2.0185,0;5.2303,3.4948,0;6.5195,1.234,0;3.9121,-.2597,0;3.4588,-2.5101,0;

Duplicates CHEMBL5191103

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191103.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191103.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191103.sdf

Formula	C₁₆H₁₀ClNO₂
MW	283.71
InChIKey	FTEWYGPKBUSJTI-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	4.2534
PSA	50.19
MR	79.1483
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.72567
PM7_Total_Energy_ev	-3143.26182
PM7_Electronic_Energy_ev	-20162.15916
PM7_Dipole_Debye	2.01154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.37
PM7_LUMO_Energy_ev	-1.768
PM7_COSMO_Area_square_ang	288.94
PM7_COSMO_Volue_cubic_ang	312.01
PM7_Electron_Affinity_ev	1.768
PM7_Ionization_Energy_ev	9.37
PM7_Energy_Gap_ev	7.602
PM7_Global_Hardness_ev	3.801
PM7_Global_Softness_ev	0.26308866087871613
PM7_Chemical_Potential_ev	-5.569
PM7_Electronigativity_ev	5.569
PM7_Back_Donation_Energy_ev	-0.95025
PM7_Electrophilicity_ev	4.079684425151276
OPENEYE_Name	2-(4-chlorophenyl)quinoline-4-carboxylic acid
SMILES	c1ccc2c(c1)c(cc(n2)c3ccc(cc3)Cl)C(=O)O
Canonical_SMILES	Clc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)O
InChI	1/C16H10ClNO2/c17-11-7-5-10(6-8-11)15-9-13(16(19)20)12-3-1-2-4-14(12)18-15/h1-9H,(H,19,20)/f/h19H
InChI_3D	1S/C16H10ClNO2/c17-11-7-5-10(6-8-11)15-9-13(16(19)20)12-3-1-2-4-14(12)18-15/h1-9H,(H,19,20)
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,9,11,14,10,12,13,15,16,20,17,18,19/E:(5,6)(7,8)(19,20)/F:1,2,3,6,4,5,7,8,9,11,14,10,12,13,15,16,20,17,19,18/E:(5,6)(7,8)/rA:30nCCCCCCCCCCCCCCCCNOOClHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;s9s11;s12;s13d15;d16;s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;/rC:;0,1.0089,0;.8707,-.4993,0;4.3559,2.4968,0;5.2154,.9896,0;.8707,1.5185,0;5.2291,2.9948,0;6.0886,1.4876,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;1.7414,1.0089,0;6.0999,2.4927,0;3.4848,1.0014,0;2.5983,-1.5053,0;2.6125,1.5125,0;1.7295,-2.0004,0;3.4615,-2.0101,0;6.9686,2.988,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;3.9239,2.7485,0;5.212,.4897,0;.8707,2.0185,0;5.2303,3.4948,0;6.5195,1.234,0;3.9121,-.2597,0;3.4588,-2.5101,0;
Duplicates	CHEMBL5191103
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191103.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191103.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191103.sdf