CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03644 (3926)

Formula C₇H₇NO₃

MW 153.14

InChIKey WJXSWCUQABXPFS-KZFATGLANA-N

Entry_Date 2023-09-01

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 -109.55331

PM7_Total_Energy_ev -2026.725

PM7_Electronic_Energy_ev -9572.45475

PM7_Dipole_Debye 2.14538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.5

PM7_LUMO_Energy_ev -0.69

PM7_COSMO_Area_square_ang 170.12

PM7_COSMO_Volue_cubic_ang 167.88

PM7_Electron_Affinity_ev 0.69

PM7_Ionization_Energy_ev 8.5

PM7_Energy_Gap_ev 7.81

PM7_Global_Hardness_ev 3.905

PM7_Global_Softness_ev 0.2560819462227913

PM7_Chemical_Potential_ev -4.595

PM7_Electronigativity_ev 4.595

PM7_Back_Donation_Energy_ev -0.97625

PM7_Electrophilicity_ev 2.7034603072983354

OPENEYE_Name 2-amino-3-hydroxy-benzoic acid

SMILES c1cc(c(c(c1)O)N)C(=O)O

Canonical_SMILES OC(=O)c1cccc(c1N)O

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

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

AuxInfo 1/1/N:1,2,3,4,6,5,7,8,10,9,11/E:(10,11)/F:1,2,3,4,6,5,7,8,10,11,9/rA:18nCCCCCCCNOOOHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;d7;s6;s7;s1;s2;s3;s8;s8;s10;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.735,2.0001,0;1.7313,-1.0038,0;0,3.0104,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;2.1673,1.7489,0;-.433,3.2604,0;3.0322,.2444,0;

Duplicates DB03644

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03644.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03644.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03644.sdf

Formula	C₇H₇NO₃
MW	153.14
InChIKey	WJXSWCUQABXPFS-KZFATGLANA-N
Entry_Date	2023-09-01
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	-109.55331
PM7_Total_Energy_ev	-2026.725
PM7_Electronic_Energy_ev	-9572.45475
PM7_Dipole_Debye	2.14538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.5
PM7_LUMO_Energy_ev	-0.69
PM7_COSMO_Area_square_ang	170.12
PM7_COSMO_Volue_cubic_ang	167.88
PM7_Electron_Affinity_ev	0.69
PM7_Ionization_Energy_ev	8.5
PM7_Energy_Gap_ev	7.81
PM7_Global_Hardness_ev	3.905
PM7_Global_Softness_ev	0.2560819462227913
PM7_Chemical_Potential_ev	-4.595
PM7_Electronigativity_ev	4.595
PM7_Back_Donation_Energy_ev	-0.97625
PM7_Electrophilicity_ev	2.7034603072983354
OPENEYE_Name	2-amino-3-hydroxy-benzoic acid
SMILES	c1cc(c(c(c1)O)N)C(=O)O
Canonical_SMILES	OC(=O)c1cccc(c1N)O
InChI	1/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)/f/h10H
InChI_3D	1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)
AuxInfo	1/1/N:1,2,3,4,6,5,7,8,10,9,11/E:(10,11)/F:1,2,3,4,6,5,7,8,10,11,9/rA:18nCCCCCCCNOOOHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;s5;d7;s6;s7;s1;s2;s3;s8;s8;s10;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.735,2.0001,0;1.7313,-1.0038,0;0,3.0104,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;2.1673,1.7489,0;-.433,3.2604,0;3.0322,.2444,0;
Duplicates	DB03644
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03644.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03644.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03644.sdf