CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181437 (96986)

Formula C₇H₇NO₃

MW 153.14

InChIKey HYNQTSZBTIOFKH-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

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 -0.35

logP 1.2538

PSA 83.55

MR 39.8287

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.35329

PM7_Total_Energy_ev -2026.75613

PM7_Electronic_Energy_ev -9515.21995

PM7_Dipole_Debye 0.55667

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.477

PM7_LUMO_Energy_ev -0.791

PM7_COSMO_Area_square_ang 170.66

PM7_COSMO_Volue_cubic_ang 167.94

PM7_Electron_Affinity_ev 0.791

PM7_Ionization_Energy_ev 8.477

PM7_Energy_Gap_ev 7.686

PM7_Global_Hardness_ev 3.843

PM7_Global_Softness_ev 0.2602133749674733

PM7_Chemical_Potential_ev -4.634

PM7_Electronigativity_ev 4.634

PM7_Back_Donation_Energy_ev -0.96075

PM7_Electrophilicity_ev 2.793905282331512

OPENEYE_Name 2-amino-5-hydroxy-benzoic acid

SMILES c1cc(cc(c1N)C(=O)O)O

Canonical_SMILES Oc1ccc(c(c1)C(=O)O)N

InChI 1/C7H7NO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,8H2,(H,10,11)/f/h10H

InChI_3D 1S/C7H7NO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,8H2,(H,10,11)

AuxInfo 1/1/N:2,1,3,6,4,5,7,8,10,9,11/E:(10,11)/F:2,1,3,6,4,5,7,8,10,11,9/rA:18nCCCCCCCNOOOHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;s5;d7;s6;s7;s1;s2;s3;s8;s8;s10;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;0,-1,0;1.7313,-1.0038,0;0,3.0104,0;2.5995,.495,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-.433,-1.25,0;-.433,3.2604,0;3.0322,.2444,0;

Duplicates ChEBI181437

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181437.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181437.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181437.sdf

Formula	C₇H₇NO₃
MW	153.14
InChIKey	HYNQTSZBTIOFKH-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
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	-0.35
logP	1.2538
PSA	83.55
MR	39.8287
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.35329
PM7_Total_Energy_ev	-2026.75613
PM7_Electronic_Energy_ev	-9515.21995
PM7_Dipole_Debye	0.55667
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.477
PM7_LUMO_Energy_ev	-0.791
PM7_COSMO_Area_square_ang	170.66
PM7_COSMO_Volue_cubic_ang	167.94
PM7_Electron_Affinity_ev	0.791
PM7_Ionization_Energy_ev	8.477
PM7_Energy_Gap_ev	7.686
PM7_Global_Hardness_ev	3.843
PM7_Global_Softness_ev	0.2602133749674733
PM7_Chemical_Potential_ev	-4.634
PM7_Electronigativity_ev	4.634
PM7_Back_Donation_Energy_ev	-0.96075
PM7_Electrophilicity_ev	2.793905282331512
OPENEYE_Name	2-amino-5-hydroxy-benzoic acid
SMILES	c1cc(cc(c1N)C(=O)O)O
Canonical_SMILES	Oc1ccc(c(c1)C(=O)O)N
InChI	1/C7H7NO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,8H2,(H,10,11)/f/h10H
InChI_3D	1S/C7H7NO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,8H2,(H,10,11)
AuxInfo	1/1/N:2,1,3,6,4,5,7,8,10,9,11/E:(10,11)/F:2,1,3,6,4,5,7,8,10,11,9/rA:18nCCCCCCCNOOOHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;s5;d7;s6;s7;s1;s2;s3;s8;s8;s10;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;0,-1,0;1.7313,-1.0038,0;0,3.0104,0;2.5995,.495,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-.433,-1.25,0;-.433,3.2604,0;3.0322,.2444,0;
Duplicates	ChEBI181437
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181437.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181437.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181437.sdf