CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195157_m1 (2537840)

Formula C₇H₆FNO₃

MW 171.13

InChIKey OSPBHWJADWOOSU-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 0.12

logP 1.3929

PSA 83.55

MR 39.7867

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.20004

PM7_Total_Energy_ev -2478.9341

PM7_Electronic_Energy_ev -11390.03163

PM7_Dipole_Debye 6.14847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.319

PM7_LUMO_Energy_ev -0.377

PM7_COSMO_Area_square_ang 181.11

PM7_COSMO_Volue_cubic_ang 179.96

PM7_Electron_Affinity_ev 0.377

PM7_Ionization_Energy_ev 9.319

PM7_Energy_Gap_ev 8.942

PM7_Global_Hardness_ev 4.471

PM7_Global_Softness_ev 0.22366360993066428

PM7_Chemical_Potential_ev -4.848

PM7_Electronigativity_ev 4.848

PM7_Back_Donation_Energy_ev -1.11775

PM7_Electrophilicity_ev 2.628394542607918

OPENEYE_Name 4-amino-2-fluoro-6-hydroxy-benzoic acid

SMILES c1c(cc(c(c1O)C(=O)O)F)N

Canonical_SMILES Nc1cc(O)c(c(c1)F)C(=O)O

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

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

AuxInfo 1/1/N:2,1,4,6,5,3,7,12,8,10,9,11/E:(11,12)/F:2,1,4,6,5,3,7,12,8,10,11,9/rA:18nCCCCCCCNOOOFHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;s4;d7;s5;s7;s6;s1;s2;s8;s8;s10;s11;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;-2.3818,-.3797,0;2.5995,1.4976,0;1.7328,-.0038,0;1.7379,3.0001,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-2.381,-.8797,0;-2.8151,-.1303,0;2.1662,.2456,0;2.1717,3.2489,0;

Duplicates CHEMBL5195157_m1;CHEMBL5222321

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195157_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195157_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195157_m1.sdf

Formula	C₇H₆FNO₃
MW	171.13
InChIKey	OSPBHWJADWOOSU-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	0.12
logP	1.3929
PSA	83.55
MR	39.7867
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.20004
PM7_Total_Energy_ev	-2478.9341
PM7_Electronic_Energy_ev	-11390.03163
PM7_Dipole_Debye	6.14847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.319
PM7_LUMO_Energy_ev	-0.377
PM7_COSMO_Area_square_ang	181.11
PM7_COSMO_Volue_cubic_ang	179.96
PM7_Electron_Affinity_ev	0.377
PM7_Ionization_Energy_ev	9.319
PM7_Energy_Gap_ev	8.942
PM7_Global_Hardness_ev	4.471
PM7_Global_Softness_ev	0.22366360993066428
PM7_Chemical_Potential_ev	-4.848
PM7_Electronigativity_ev	4.848
PM7_Back_Donation_Energy_ev	-1.11775
PM7_Electrophilicity_ev	2.628394542607918
OPENEYE_Name	4-amino-2-fluoro-6-hydroxy-benzoic acid
SMILES	c1c(cc(c(c1O)C(=O)O)F)N
Canonical_SMILES	Nc1cc(O)c(c(c1)F)C(=O)O
InChI	1/C7H6FNO3/c8-4-1-3(9)2-5(10)6(4)7(11)12/h1-2,10H,9H2,(H,11,12)/f/h11H
InChI_3D	1S/C7H6FNO3/c8-4-1-3(9)2-5(10)6(4)7(11)12/h1-2,10H,9H2,(H,11,12)
AuxInfo	1/1/N:2,1,4,6,5,3,7,12,8,10,9,11/E:(11,12)/F:2,1,4,6,5,3,7,12,8,10,11,9/rA:18nCCCCCCCNOOOFHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;s4;d7;s5;s7;s6;s1;s2;s8;s8;s10;s11;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;-2.3818,-.3797,0;2.5995,1.4976,0;1.7328,-.0038,0;1.7379,3.0001,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-2.381,-.8797,0;-2.8151,-.1303,0;2.1662,.2456,0;2.1717,3.2489,0;
Duplicates	CHEMBL5195157_m1;CHEMBL5222321
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195157_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195157_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195157_m1.sdf