CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195238 (108401)

Formula C₉H₉NO₄

MW 195.17

InChIKey TXXGQRAXXNILFB-XIMAAISONA-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 1

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 -0.09

logP 0.8784

PSA 86.63

MR 49.3565

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.46357

PM7_Total_Energy_ev -2594.83034

PM7_Electronic_Energy_ev -13544.01851

PM7_Dipole_Debye 4.03626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.909

PM7_LUMO_Energy_ev -0.281

PM7_COSMO_Area_square_ang 216.69

PM7_COSMO_Volue_cubic_ang 218.23

PM7_Electron_Affinity_ev 0.281

PM7_Ionization_Energy_ev 8.909

PM7_Energy_Gap_ev 8.628

PM7_Global_Hardness_ev 4.314

PM7_Global_Softness_ev 0.23180343069077422

PM7_Chemical_Potential_ev -4.595

PM7_Electronigativity_ev 4.595

PM7_Back_Donation_Energy_ev -1.0785

PM7_Electrophilicity_ev 2.4471517153453872

OPENEYE_Name 3-(2-hydroxyanilino)-3-oxo-propanoic acid

SMILES c1ccc(c(c1)NC(=O)CC(=O)O)O

Canonical_SMILES O=C(Nc1ccccc1O)CC(=O)O

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

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

AuxInfo 1/1/N:1,2,3,4,9,5,6,7,8,10,13,11,12,14/E:(13,14)/F:1,2,3,4,9,5,6,7,8,10,13,11,14,12/rA:23nCCCCCCCCCNOOOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7s8;s5s7;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;1.7379,3.0001,0;3.4729,3.995,0;2.6054,3.4976,0;1.735,2.0001,0;.8734,3.5027,0;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;2.3567,3.9313,0;2.8542,3.0638,0;2.1673,1.7489,0;-.433,3.2604,0;3.9096,5.2437,0;

Duplicates ChEBI195238

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195238.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195238.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195238.sdf

Formula	C₉H₉NO₄
MW	195.17
InChIKey	TXXGQRAXXNILFB-XIMAAISONA-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	1
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	-0.09
logP	0.8784
PSA	86.63
MR	49.3565
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.46357
PM7_Total_Energy_ev	-2594.83034
PM7_Electronic_Energy_ev	-13544.01851
PM7_Dipole_Debye	4.03626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.909
PM7_LUMO_Energy_ev	-0.281
PM7_COSMO_Area_square_ang	216.69
PM7_COSMO_Volue_cubic_ang	218.23
PM7_Electron_Affinity_ev	0.281
PM7_Ionization_Energy_ev	8.909
PM7_Energy_Gap_ev	8.628
PM7_Global_Hardness_ev	4.314
PM7_Global_Softness_ev	0.23180343069077422
PM7_Chemical_Potential_ev	-4.595
PM7_Electronigativity_ev	4.595
PM7_Back_Donation_Energy_ev	-1.0785
PM7_Electrophilicity_ev	2.4471517153453872
OPENEYE_Name	3-(2-hydroxyanilino)-3-oxo-propanoic acid
SMILES	c1ccc(c(c1)NC(=O)CC(=O)O)O
Canonical_SMILES	O=C(Nc1ccccc1O)CC(=O)O
InChI	1/C9H9NO4/c11-7-4-2-1-3-6(7)10-8(12)5-9(13)14/h1-4,11H,5H2,(H,10,12)(H,13,14)/f/h10,13H
InChI_3D	1S/C9H9NO4/c11-7-4-2-1-3-6(7)10-8(12)5-9(13)14/h1-4,11H,5H2,(H,10,12)(H,13,14)
AuxInfo	1/1/N:1,2,3,4,9,5,6,7,8,10,13,11,12,14/E:(13,14)/F:1,2,3,4,9,5,6,7,8,10,13,11,14,12/rA:23nCCCCCCCCCNOOOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7s8;s5s7;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;1.7379,3.0001,0;3.4729,3.995,0;2.6054,3.4976,0;1.735,2.0001,0;.8734,3.5027,0;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;2.3567,3.9313,0;2.8542,3.0638,0;2.1673,1.7489,0;-.433,3.2604,0;3.9096,5.2437,0;
Duplicates	ChEBI195238
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195238.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195238.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195238.sdf