CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04598 (4907)

Formula C₇H₆ClNO₃

MW 187.58

InChIKey VWEPFJPQZFIOAU-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.27

logP 1.9072

PSA 83.55

MR 44.8387

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.92186

PM7_Total_Energy_ev -2280.18996

PM7_Electronic_Energy_ev -11002.45808

PM7_Dipole_Debye 0.326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev -1.047

PM7_COSMO_Area_square_ang 187.22

PM7_COSMO_Volue_cubic_ang 188.3

PM7_Electron_Affinity_ev 1.047

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 7.754

PM7_Global_Hardness_ev 3.877

PM7_Global_Softness_ev 0.25793139025019346

PM7_Chemical_Potential_ev -4.924

PM7_Electronigativity_ev 4.924

PM7_Back_Donation_Energy_ev -0.96925

PM7_Electrophilicity_ev 3.1268733556873873

OPENEYE_Name 2-amino-4-chloro-3-hydroxy-benzoic acid

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

Canonical_SMILES OC(=O)c1ccc(c(c1N)O)Cl

InChI 1/C7H6ClNO3/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,10H,9H2,(H,11,12)/f/h11H

InChI_3D 1S/C7H6ClNO3/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,10H,9H2,(H,11,12)

AuxInfo 1/1/N:1,2,3,6,4,5,7,12,8,10,9,11/E:(11,12)/F:1,2,3,6,4,5,7,12,8,10,11,9/rA:18nCCCCCCCNOOOClHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;s4;d7;s5;s7;s6;s1;s2;s8;s8;s10;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;-.866,-1.5,0;1.735,2.0001,0;.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.7321,-.5038,0;2.1662,.2456,0;1.7365,2.5001,0;.866,-2,0;

Duplicates DB04598

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04598.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04598.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04598.sdf

Formula	C₇H₆ClNO₃
MW	187.58
InChIKey	VWEPFJPQZFIOAU-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.27
logP	1.9072
PSA	83.55
MR	44.8387
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.92186
PM7_Total_Energy_ev	-2280.18996
PM7_Electronic_Energy_ev	-11002.45808
PM7_Dipole_Debye	0.326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	-1.047
PM7_COSMO_Area_square_ang	187.22
PM7_COSMO_Volue_cubic_ang	188.3
PM7_Electron_Affinity_ev	1.047
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	7.754
PM7_Global_Hardness_ev	3.877
PM7_Global_Softness_ev	0.25793139025019346
PM7_Chemical_Potential_ev	-4.924
PM7_Electronigativity_ev	4.924
PM7_Back_Donation_Energy_ev	-0.96925
PM7_Electrophilicity_ev	3.1268733556873873
OPENEYE_Name	2-amino-4-chloro-3-hydroxy-benzoic acid
SMILES	c1cc(c(c(c1C(=O)O)N)O)Cl
Canonical_SMILES	OC(=O)c1ccc(c(c1N)O)Cl
InChI	1/C7H6ClNO3/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,10H,9H2,(H,11,12)/f/h11H
InChI_3D	1S/C7H6ClNO3/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,10H,9H2,(H,11,12)
AuxInfo	1/1/N:1,2,3,6,4,5,7,12,8,10,9,11/E:(11,12)/F:1,2,3,6,4,5,7,12,8,10,11,9/rA:18nCCCCCCCNOOOClHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;s4;d7;s5;s7;s6;s1;s2;s8;s8;s10;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;-.866,-1.5,0;1.735,2.0001,0;.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.7321,-.5038,0;2.1662,.2456,0;1.7365,2.5001,0;.866,-2,0;
Duplicates	DB04598
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04598.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04598.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04598.sdf