CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9008 (4043)

Formula C₉H₉NO₄

MW 195.17

InChIKey ONJSZLXSECQROL-QIQUEDJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.12

logP 0.5975

PSA 86.63

MR 48.04

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.98506

PM7_Total_Energy_ev -2594.63969

PM7_Electronic_Energy_ev -13626.01051

PM7_Dipole_Debye 3.34602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.605

PM7_LUMO_Energy_ev -0.549

PM7_COSMO_Area_square_ang 216.08

PM7_COSMO_Volue_cubic_ang 221.86

PM7_Electron_Affinity_ev 0.549

PM7_Ionization_Energy_ev 9.605

PM7_Energy_Gap_ev 9.056

PM7_Global_Hardness_ev 4.528

PM7_Global_Softness_ev 0.22084805653710246

PM7_Chemical_Potential_ev -5.077

PM7_Electronigativity_ev 5.077

PM7_Back_Donation_Energy_ev -1.132

PM7_Electrophilicity_ev 2.8462819125441694

OPENEYE_Name 2-[(2-hydroxybenzoyl)amino]acetic acid

SMILES c1ccc(c(c1)C(=O)NCC(=O)O)O

Canonical_SMILES OC(=O)CNC(=O)c1ccccc1O

InChI 1/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)/f/h10,12H

InChI_3D 1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)

AuxInfo 1/1/N:1,2,3,4,9,5,6,8,7,10,13,12,14,11/E:(12,13)/F:1,2,3,4,9,5,6,8,7,10,13,14,12,11/rA:23nCCCCCCCCCNOOOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s7s9;d7;d8;s6;s8;s1;s2;s3;s4;s9;s9;s10;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;3.4729,3.995,0;2.6054,3.4976,0;1.7379,3.0001,0;2.5995,1.4976,0;4.3375,3.4925,0;0,3.0104,0;3.4759,4.995,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.8542,3.0638,0;2.3567,3.9313,0;1.3057,3.2514,0;-.433,3.2604,0;3.9096,5.2437,0;

Duplicates ChEBI9008

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9008.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9008.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9008.sdf

Formula	C₉H₉NO₄
MW	195.17
InChIKey	ONJSZLXSECQROL-QIQUEDJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.12
logP	0.5975
PSA	86.63
MR	48.04
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.98506
PM7_Total_Energy_ev	-2594.63969
PM7_Electronic_Energy_ev	-13626.01051
PM7_Dipole_Debye	3.34602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.605
PM7_LUMO_Energy_ev	-0.549
PM7_COSMO_Area_square_ang	216.08
PM7_COSMO_Volue_cubic_ang	221.86
PM7_Electron_Affinity_ev	0.549
PM7_Ionization_Energy_ev	9.605
PM7_Energy_Gap_ev	9.056
PM7_Global_Hardness_ev	4.528
PM7_Global_Softness_ev	0.22084805653710246
PM7_Chemical_Potential_ev	-5.077
PM7_Electronigativity_ev	5.077
PM7_Back_Donation_Energy_ev	-1.132
PM7_Electrophilicity_ev	2.8462819125441694
OPENEYE_Name	2-[(2-hydroxybenzoyl)amino]acetic acid
SMILES	c1ccc(c(c1)C(=O)NCC(=O)O)O
Canonical_SMILES	OC(=O)CNC(=O)c1ccccc1O
InChI	1/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)/f/h10,12H
InChI_3D	1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
AuxInfo	1/1/N:1,2,3,4,9,5,6,8,7,10,13,12,14,11/E:(12,13)/F:1,2,3,4,9,5,6,8,7,10,13,14,12,11/rA:23nCCCCCCCCCNOOOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s7s9;d7;d8;s6;s8;s1;s2;s3;s4;s9;s9;s10;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;3.4729,3.995,0;2.6054,3.4976,0;1.7379,3.0001,0;2.5995,1.4976,0;4.3375,3.4925,0;0,3.0104,0;3.4759,4.995,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.8542,3.0638,0;2.3567,3.9313,0;1.3057,3.2514,0;-.433,3.2604,0;3.9096,5.2437,0;
Duplicates	ChEBI9008
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9008.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9008.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9008.sdf