CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29507 (8688)

Formula C₇H₇NO₃

MW 153.14

InChIKey QPEJHSFTZVMSJH-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 -0.69

logP 1.2538

PSA 83.55

MR 39.8287

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.93902

PM7_Total_Energy_ev -2026.75436

PM7_Electronic_Energy_ev -9391.60707

PM7_Dipole_Debye 1.50432

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.846

PM7_LUMO_Energy_ev -0.723

PM7_COSMO_Area_square_ang 174.41

PM7_COSMO_Volue_cubic_ang 170.44

PM7_Electron_Affinity_ev 0.723

PM7_Ionization_Energy_ev 8.846

PM7_Energy_Gap_ev 8.123

PM7_Global_Hardness_ev 4.0615

PM7_Global_Softness_ev 0.24621445278837867

PM7_Chemical_Potential_ev -4.7845

PM7_Electronigativity_ev 4.7845

PM7_Back_Donation_Energy_ev -1.015375

PM7_Electrophilicity_ev 2.818101717345808

OPENEYE_Name 3-amino-5-hydroxy-benzoic acid

SMILES c1c(cc(cc1N)O)C(=O)O

Canonical_SMILES Nc1cc(O)cc(c1)C(=O)O

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

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,9,11/E:(10,11)/F:1,2,3,4,5,6,7,8,10,11,9/rA:18nCCCCCCCNOOOHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;s5;d7;s6;s7;s1;s2;s3;s8;s8;s10;s11;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;-2.5995,.495,0;0,3.0104,0;-1.7313,-1.0038,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.7321,-.5038,0;-.433,3.2604,0;-2.164,-1.2544,0;

Duplicates ChEBI29507

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29507.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29507.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29507.sdf

Formula	C₇H₇NO₃
MW	153.14
InChIKey	QPEJHSFTZVMSJH-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	-0.69
logP	1.2538
PSA	83.55
MR	39.8287
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.93902
PM7_Total_Energy_ev	-2026.75436
PM7_Electronic_Energy_ev	-9391.60707
PM7_Dipole_Debye	1.50432
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.846
PM7_LUMO_Energy_ev	-0.723
PM7_COSMO_Area_square_ang	174.41
PM7_COSMO_Volue_cubic_ang	170.44
PM7_Electron_Affinity_ev	0.723
PM7_Ionization_Energy_ev	8.846
PM7_Energy_Gap_ev	8.123
PM7_Global_Hardness_ev	4.0615
PM7_Global_Softness_ev	0.24621445278837867
PM7_Chemical_Potential_ev	-4.7845
PM7_Electronigativity_ev	4.7845
PM7_Back_Donation_Energy_ev	-1.015375
PM7_Electrophilicity_ev	2.818101717345808
OPENEYE_Name	3-amino-5-hydroxy-benzoic acid
SMILES	c1c(cc(cc1N)O)C(=O)O
Canonical_SMILES	Nc1cc(O)cc(c1)C(=O)O
InChI	1/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)/f/h10H
InChI_3D	1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,9,11/E:(10,11)/F:1,2,3,4,5,6,7,8,10,11,9/rA:18nCCCCCCCNOOOHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;s5;d7;s6;s7;s1;s2;s3;s8;s8;s10;s11;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;-2.5995,.495,0;0,3.0104,0;-1.7313,-1.0038,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.7321,-.5038,0;-.433,3.2604,0;-2.164,-1.2544,0;
Duplicates	ChEBI29507
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29507.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29507.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29507.sdf