CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194581 (107752)

Formula C₇H₆ClNO₂

MW 171.58

InChIKey JYYLQSCZISREGY-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 2.2016

PSA 63.32

MR 42.8157

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.85304

PM7_Total_Energy_ev -1985.03831

PM7_Electronic_Energy_ev -9259.97471

PM7_Dipole_Debye 1.1038

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.118

PM7_LUMO_Energy_ev -0.899

PM7_COSMO_Area_square_ang 180.98

PM7_COSMO_Volue_cubic_ang 179.99

PM7_Electron_Affinity_ev 0.899

PM7_Ionization_Energy_ev 9.118

PM7_Energy_Gap_ev 8.219

PM7_Global_Hardness_ev 4.1095

PM7_Global_Softness_ev 0.24333860566978952

PM7_Chemical_Potential_ev -5.0085

PM7_Electronigativity_ev 5.0085

PM7_Back_Donation_Energy_ev -1.027375

PM7_Electrophilicity_ev 3.0520832522204646

OPENEYE_Name 2-amino-4-chloro-benzoic acid

SMILES c1cc(cc(c1C(=O)O)N)Cl

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

InChI 1/C7H6ClNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)/f/h10H

InChI_3D 1S/C7H6ClNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)

AuxInfo 1/1/N:2,1,3,6,4,5,7,11,8,9,10/E:(10,11)/F:2,1,3,6,4,5,7,11,8,10,9/rA:17nCCCCCCCNOOClHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;d7;s7;s6;s1;s2;s3;s8;s8;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;-.866,-1.5,0;.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.1662,.2456,0;.866,-2,0;

Duplicates ChEBI194581

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194581.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194581.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194581.sdf

Formula	C₇H₆ClNO₂
MW	171.58
InChIKey	JYYLQSCZISREGY-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	2.2016
PSA	63.32
MR	42.8157
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.85304
PM7_Total_Energy_ev	-1985.03831
PM7_Electronic_Energy_ev	-9259.97471
PM7_Dipole_Debye	1.1038
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.118
PM7_LUMO_Energy_ev	-0.899
PM7_COSMO_Area_square_ang	180.98
PM7_COSMO_Volue_cubic_ang	179.99
PM7_Electron_Affinity_ev	0.899
PM7_Ionization_Energy_ev	9.118
PM7_Energy_Gap_ev	8.219
PM7_Global_Hardness_ev	4.1095
PM7_Global_Softness_ev	0.24333860566978952
PM7_Chemical_Potential_ev	-5.0085
PM7_Electronigativity_ev	5.0085
PM7_Back_Donation_Energy_ev	-1.027375
PM7_Electrophilicity_ev	3.0520832522204646
OPENEYE_Name	2-amino-4-chloro-benzoic acid
SMILES	c1cc(cc(c1C(=O)O)N)Cl
Canonical_SMILES	Clc1ccc(c(c1)N)C(=O)O
InChI	1/C7H6ClNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)/f/h10H
InChI_3D	1S/C7H6ClNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)
AuxInfo	1/1/N:2,1,3,6,4,5,7,11,8,9,10/E:(10,11)/F:2,1,3,6,4,5,7,11,8,10,9/rA:17nCCCCCCCNOOClHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;d7;s7;s6;s1;s2;s3;s8;s8;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;-.866,-1.5,0;.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.1662,.2456,0;.866,-2,0;
Duplicates	ChEBI194581
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194581.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194581.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194581.sdf