CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196423_m1 (2539212)

Formula C₇H₆FNO₃

MW 171.13

InChIKey USSWEKQUTQFURV-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 -0.22

logP 1.3929

PSA 83.55

MR 39.7867

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.28376

PM7_Total_Energy_ev -2478.95658

PM7_Electronic_Energy_ev -11384.93288

PM7_Dipole_Debye 4.45293

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.222

PM7_LUMO_Energy_ev -0.728

PM7_COSMO_Area_square_ang 176.52

PM7_COSMO_Volue_cubic_ang 175.42

PM7_Electron_Affinity_ev 0.728

PM7_Ionization_Energy_ev 9.222

PM7_Energy_Gap_ev 8.494

PM7_Global_Hardness_ev 4.247

PM7_Global_Softness_ev 0.2354603249352484

PM7_Chemical_Potential_ev -4.975

PM7_Electronigativity_ev 4.975

PM7_Back_Donation_Energy_ev -1.06175

PM7_Electrophilicity_ev 2.9138951024252413

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

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

Canonical_SMILES OC(=O)c1ccc(c(c1O)F)N

InChI 1/C7H6FNO3/c8-5-4(9)2-1-3(6(5)10)7(11)12/h1-2,10H,9H2,(H,11,12)/f/h11H

InChI_3D 1S/C7H6FNO3/c8-5-4(9)2-1-3(6(5)10)7(11)12/h1-2,10H,9H2,(H,11,12)

AuxInfo 1/1/N:1,2,3,4,6,5,7,12,8,10,9,11/E:(11,12)/F:1,2,3,4,6,5,7,12,8,10,11,9/rA:18nCCCCCCCNOOOFHHHHHH/rB:d1;s1;s2;d3;d4s5;s3;s4;d7;s5;s7;s6;s1;s2;s8;s8;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;1.7313,-1.0038,0;1.735,2.0001,0;2.5995,.495,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;-2.1673,1.7489,0;-1.7365,2.5001,0;1.7365,2.5001,0;3.0322,.2444,0;

Duplicates CHEMBL5196423_m1;CHEMBL5222171

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196423_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196423_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196423_m1.sdf

Formula	C₇H₆FNO₃
MW	171.13
InChIKey	USSWEKQUTQFURV-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	-0.22
logP	1.3929
PSA	83.55
MR	39.7867
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.28376
PM7_Total_Energy_ev	-2478.95658
PM7_Electronic_Energy_ev	-11384.93288
PM7_Dipole_Debye	4.45293
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.222
PM7_LUMO_Energy_ev	-0.728
PM7_COSMO_Area_square_ang	176.52
PM7_COSMO_Volue_cubic_ang	175.42
PM7_Electron_Affinity_ev	0.728
PM7_Ionization_Energy_ev	9.222
PM7_Energy_Gap_ev	8.494
PM7_Global_Hardness_ev	4.247
PM7_Global_Softness_ev	0.2354603249352484
PM7_Chemical_Potential_ev	-4.975
PM7_Electronigativity_ev	4.975
PM7_Back_Donation_Energy_ev	-1.06175
PM7_Electrophilicity_ev	2.9138951024252413
OPENEYE_Name	4-amino-3-fluoro-2-hydroxy-benzoic acid
SMILES	c1cc(c(c(c1C(=O)O)O)F)N
Canonical_SMILES	OC(=O)c1ccc(c(c1O)F)N
InChI	1/C7H6FNO3/c8-5-4(9)2-1-3(6(5)10)7(11)12/h1-2,10H,9H2,(H,11,12)/f/h11H
InChI_3D	1S/C7H6FNO3/c8-5-4(9)2-1-3(6(5)10)7(11)12/h1-2,10H,9H2,(H,11,12)
AuxInfo	1/1/N:1,2,3,4,6,5,7,12,8,10,9,11/E:(11,12)/F:1,2,3,4,6,5,7,12,8,10,11,9/rA:18nCCCCCCCNOOOFHHHHHH/rB:d1;s1;s2;d3;d4s5;s3;s4;d7;s5;s7;s6;s1;s2;s8;s8;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;1.7313,-1.0038,0;1.735,2.0001,0;2.5995,.495,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;-2.1673,1.7489,0;-1.7365,2.5001,0;1.7365,2.5001,0;3.0322,.2444,0;
Duplicates	CHEMBL5196423_m1;CHEMBL5222171
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196423_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196423_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196423_m1.sdf