CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI420128 (108738)

Formula C₇H₅ClO₃

MW 172.57

InChIKey NKBASRXWGAGQDP-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 1.7438

PSA 57.53

MR 40.4343

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.29323

PM7_Total_Energy_ev -2080.15814

PM7_Electronic_Energy_ev -9381.49248

PM7_Dipole_Debye 2.43335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.734

PM7_LUMO_Energy_ev -1.1

PM7_COSMO_Area_square_ang 178.95

PM7_COSMO_Volue_cubic_ang 177.32

PM7_Electron_Affinity_ev 1.1

PM7_Ionization_Energy_ev 9.734

PM7_Energy_Gap_ev 8.634

PM7_Global_Hardness_ev 4.317

PM7_Global_Softness_ev 0.23164234422052352

PM7_Chemical_Potential_ev -5.417

PM7_Electronigativity_ev 5.417

PM7_Back_Donation_Energy_ev -1.07925

PM7_Electrophilicity_ev 3.3986436182534168

OPENEYE_Name 5-chloro-2-hydroxy-benzoic acid

SMILES c1cc(cc(c1O)C(=O)O)Cl

Canonical_SMILES Clc1ccc(c(c1)C(=O)O)O

InChI 1/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)/f/h10H

InChI_3D 1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)

AuxInfo 1/1/N:2,1,3,6,4,5,7,11,9,8,10/E:(10,11)/F:2,1,3,6,4,5,7,11,9,10,8/rA:16nCCCCCCCOOOClHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s5;s7;s6;s1;s2;s3;s9;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;0,-1,0;2.5995,.495,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;3.0322,.2444,0;

Duplicates ChEBI420128

mol2_Path /CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000420000-0000420249/ChEBI420128.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000420000-0000420249/ChEBI420128.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000420000-0000420249/ChEBI420128.sdf

Formula	C₇H₅ClO₃
MW	172.57
InChIKey	NKBASRXWGAGQDP-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	1.7438
PSA	57.53
MR	40.4343
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.29323
PM7_Total_Energy_ev	-2080.15814
PM7_Electronic_Energy_ev	-9381.49248
PM7_Dipole_Debye	2.43335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.734
PM7_LUMO_Energy_ev	-1.1
PM7_COSMO_Area_square_ang	178.95
PM7_COSMO_Volue_cubic_ang	177.32
PM7_Electron_Affinity_ev	1.1
PM7_Ionization_Energy_ev	9.734
PM7_Energy_Gap_ev	8.634
PM7_Global_Hardness_ev	4.317
PM7_Global_Softness_ev	0.23164234422052352
PM7_Chemical_Potential_ev	-5.417
PM7_Electronigativity_ev	5.417
PM7_Back_Donation_Energy_ev	-1.07925
PM7_Electrophilicity_ev	3.3986436182534168
OPENEYE_Name	5-chloro-2-hydroxy-benzoic acid
SMILES	c1cc(cc(c1O)C(=O)O)Cl
Canonical_SMILES	Clc1ccc(c(c1)C(=O)O)O
InChI	1/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)/f/h10H
InChI_3D	1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)
AuxInfo	1/1/N:2,1,3,6,4,5,7,11,9,8,10/E:(10,11)/F:2,1,3,6,4,5,7,11,9,10,8/rA:16nCCCCCCCOOOClHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s5;s7;s6;s1;s2;s3;s9;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;0,-1,0;2.5995,.495,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;3.0322,.2444,0;
Duplicates	ChEBI420128
mol2_Path	/CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000420000-0000420249/ChEBI420128.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000420000-0000420249/ChEBI420128.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000420000-0000420249/ChEBI420128.sdf