CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1098_t0 (257)

Formula C₁₀H₉NO₄

MW 207.19

InChIKey ZGQVEYFFYPOUKD-YWZGMMCPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.09

logP 1.6212

PSA 83.47

MR 53.11

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.5676

PM7_Total_Energy_ev -2717.34939

PM7_Electronic_Energy_ev -14725.04714

PM7_Dipole_Debye 4.42008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.354

PM7_LUMO_Energy_ev -1.054

PM7_COSMO_Area_square_ang 225.43

PM7_COSMO_Volue_cubic_ang 232.06

PM7_Electron_Affinity_ev 1.054

PM7_Ionization_Energy_ev 9.354

PM7_Energy_Gap_ev 8.3

PM7_Global_Hardness_ev 4.15

PM7_Global_Softness_ev 0.24096385542168675

PM7_Chemical_Potential_ev -5.204

PM7_Electronigativity_ev 5.204

PM7_Back_Donation_Energy_ev -1.0375

PM7_Electrophilicity_ev 3.2628453012048193

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

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

Canonical_SMILES O=CNc1ccccc1C(=O)CC(=O)O

InChI 1/C10H9NO4/c12-6-11-8-4-2-1-3-7(8)9(13)5-10(14)15/h1-4,6H,5H2,(H,11,12)(H,14,15)/f/h11,14H

InChI_3D 1S/C10H9NO4/c12-6-11-8-4-2-1-3-7(8)9(13)5-10(14)15/h1-4,6H,5H2,(H,11,12)(H,14,15)

AuxInfo 1/1/N:1,2,3,4,10,7,5,6,8,9,11,12,13,14,15/E:(14,15)/F:1,2,3,4,10,7,5,6,8,9,11,12,13,15,14/rA:24nCCCCCCCCCCNOOOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;;s8s9;s6s7;d7;d8;d9;s9;s1;s2;s3;s4;s7;s10;s10;s11;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;1.735,2.0001,0;3.4641,.995,0;2.5995,1.4976,0;0,3.0104,0;-1.7321,3.0104,0;1.7379,3.0001,0;4.3316,1.4925,0;3.4611,-.005,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.866,4.0104,0;2.3483,1.0653,0;2.8508,1.9299,0;.433,3.2604,0;3.8934,-.2562,0;

Duplicates ChEBI1098_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1098_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1098_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1098_t0.sdf

Formula	C₁₀H₉NO₄
MW	207.19
InChIKey	ZGQVEYFFYPOUKD-YWZGMMCPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.09
logP	1.6212
PSA	83.47
MR	53.11
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.5676
PM7_Total_Energy_ev	-2717.34939
PM7_Electronic_Energy_ev	-14725.04714
PM7_Dipole_Debye	4.42008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.354
PM7_LUMO_Energy_ev	-1.054
PM7_COSMO_Area_square_ang	225.43
PM7_COSMO_Volue_cubic_ang	232.06
PM7_Electron_Affinity_ev	1.054
PM7_Ionization_Energy_ev	9.354
PM7_Energy_Gap_ev	8.3
PM7_Global_Hardness_ev	4.15
PM7_Global_Softness_ev	0.24096385542168675
PM7_Chemical_Potential_ev	-5.204
PM7_Electronigativity_ev	5.204
PM7_Back_Donation_Energy_ev	-1.0375
PM7_Electrophilicity_ev	3.2628453012048193
OPENEYE_Name	3-(2-formamidophenyl)-3-oxo-propanoic acid
SMILES	c1ccc(c(c1)C(=O)CC(=O)O)NC=O
Canonical_SMILES	O=CNc1ccccc1C(=O)CC(=O)O
InChI	1/C10H9NO4/c12-6-11-8-4-2-1-3-7(8)9(13)5-10(14)15/h1-4,6H,5H2,(H,11,12)(H,14,15)/f/h11,14H
InChI_3D	1S/C10H9NO4/c12-6-11-8-4-2-1-3-7(8)9(13)5-10(14)15/h1-4,6H,5H2,(H,11,12)(H,14,15)
AuxInfo	1/1/N:1,2,3,4,10,7,5,6,8,9,11,12,13,14,15/E:(14,15)/F:1,2,3,4,10,7,5,6,8,9,11,12,13,15,14/rA:24nCCCCCCCCCCNOOOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;;s8s9;s6s7;d7;d8;d9;s9;s1;s2;s3;s4;s7;s10;s10;s11;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;1.735,2.0001,0;3.4641,.995,0;2.5995,1.4976,0;0,3.0104,0;-1.7321,3.0104,0;1.7379,3.0001,0;4.3316,1.4925,0;3.4611,-.005,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.866,4.0104,0;2.3483,1.0653,0;2.8508,1.9299,0;.433,3.2604,0;3.8934,-.2562,0;
Duplicates	ChEBI1098_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1098_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1098_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1098_t0.sdf