CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1403 (330)

Formula C₇H₇NO₄

MW 169.14

InChIKey FNJVIEZDTMREOQ-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.24

logP 0.9594

PSA 103.78

MR 41.8517

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.15436

PM7_Total_Energy_ev -2322.02705

PM7_Electronic_Energy_ev -11199.32738

PM7_Dipole_Debye 3.13854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.268

PM7_LUMO_Energy_ev -0.906

PM7_COSMO_Area_square_ang 179.44

PM7_COSMO_Volue_cubic_ang 179.35

PM7_Electron_Affinity_ev 0.906

PM7_Ionization_Energy_ev 8.268

PM7_Energy_Gap_ev 7.362

PM7_Global_Hardness_ev 3.681

PM7_Global_Softness_ev 0.271665308340125

PM7_Chemical_Potential_ev -4.587

PM7_Electronigativity_ev 4.587

PM7_Back_Donation_Energy_ev -0.92025

PM7_Electrophilicity_ev 2.8579963325183373

OPENEYE_Name 2-amino-3,5-dihydroxy-benzoic acid

SMILES c1c(c(c(cc1O)O)N)C(=O)O

Canonical_SMILES Oc1cc(O)c(c(c1)C(=O)O)N

InChI 1/C7H7NO4/c8-6-4(7(11)12)1-3(9)2-5(6)10/h1-2,9-10H,8H2,(H,11,12)/f/h11H

InChI_3D 1S/C7H7NO4/c8-6-4(7(11)12)1-3(9)2-5(6)10/h1-2,9-10H,8H2,(H,11,12)

AuxInfo 1/1/N:1,2,5,3,6,4,7,8,10,11,9,12/E:(11,12)/F:1,2,5,3,6,4,7,8,10,11,12,9/rA:19nCCCCCCCNOOOOHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;s4;d7;s5;s6;s7;s1;s2;s8;s8;s10;s11;s12;/rC:;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-1.735,2.0001,0;-2.5995,.495,0;1.7328,-.0038,0;0,3.0104,0;-1.7313,-1.0038,0;0,-.5,0;1.3012,1.7514,0;-2.1673,1.7489,0;-1.7365,2.5001,0;2.1662,.2456,0;-.433,3.2604,0;-2.164,-1.2544,0;

Duplicates ChEBI1403

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1403.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1403.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1403.sdf

Formula	C₇H₇NO₄
MW	169.14
InChIKey	FNJVIEZDTMREOQ-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.24
logP	0.9594
PSA	103.78
MR	41.8517
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.15436
PM7_Total_Energy_ev	-2322.02705
PM7_Electronic_Energy_ev	-11199.32738
PM7_Dipole_Debye	3.13854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.268
PM7_LUMO_Energy_ev	-0.906
PM7_COSMO_Area_square_ang	179.44
PM7_COSMO_Volue_cubic_ang	179.35
PM7_Electron_Affinity_ev	0.906
PM7_Ionization_Energy_ev	8.268
PM7_Energy_Gap_ev	7.362
PM7_Global_Hardness_ev	3.681
PM7_Global_Softness_ev	0.271665308340125
PM7_Chemical_Potential_ev	-4.587
PM7_Electronigativity_ev	4.587
PM7_Back_Donation_Energy_ev	-0.92025
PM7_Electrophilicity_ev	2.8579963325183373
OPENEYE_Name	2-amino-3,5-dihydroxy-benzoic acid
SMILES	c1c(c(c(cc1O)O)N)C(=O)O
Canonical_SMILES	Oc1cc(O)c(c(c1)C(=O)O)N
InChI	1/C7H7NO4/c8-6-4(7(11)12)1-3(9)2-5(6)10/h1-2,9-10H,8H2,(H,11,12)/f/h11H
InChI_3D	1S/C7H7NO4/c8-6-4(7(11)12)1-3(9)2-5(6)10/h1-2,9-10H,8H2,(H,11,12)
AuxInfo	1/1/N:1,2,5,3,6,4,7,8,10,11,9,12/E:(11,12)/F:1,2,5,3,6,4,7,8,10,11,12,9/rA:19nCCCCCCCNOOOOHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;s4;d7;s5;s6;s7;s1;s2;s8;s8;s10;s11;s12;/rC:;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-1.735,2.0001,0;-2.5995,.495,0;1.7328,-.0038,0;0,3.0104,0;-1.7313,-1.0038,0;0,-.5,0;1.3012,1.7514,0;-2.1673,1.7489,0;-1.7365,2.5001,0;2.1662,.2456,0;-.433,3.2604,0;-2.164,-1.2544,0;
Duplicates	ChEBI1403
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1403.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1403.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1403.sdf