CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16327_t0 (5562)

Formula C₄H₅NO₄

MW 131.09

InChIKey ONGPAWNLFDCRJE-FLQWSKDENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.15

logP -0.7842

PSA 97.46

MR 26.2212

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.16363

PM7_Total_Energy_ev -1926.56991

PM7_Electronic_Energy_ev -7763.06924

PM7_Dipole_Debye 4.24808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.705

PM7_LUMO_Energy_ev -0.744

PM7_COSMO_Area_square_ang 149.57

PM7_COSMO_Volue_cubic_ang 142.07

PM7_Electron_Affinity_ev 0.744

PM7_Ionization_Energy_ev 10.705

PM7_Energy_Gap_ev 9.961

PM7_Global_Hardness_ev 4.9805

PM7_Global_Softness_ev 0.20078305391024998

PM7_Chemical_Potential_ev -5.7245

PM7_Electronigativity_ev 5.7245

PM7_Back_Donation_Energy_ev -1.245125

PM7_Electrophilicity_ev 3.2898203242646322

OPENEYE_Name 4-amino-2,4-dioxo-butanoic acid

SMILES C(=O)(C(=O)O)CC(=O)N

Canonical_SMILES NC(=O)CC(=O)C(=O)O

InChI 1/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1H2,(H2,5,7)(H,8,9)/f/h8H,5H2

InChI_3D 1S/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1H2,(H2,5,7)(H,8,9)

AuxInfo 1/1/N:4,1,3,2,5,6,8,7,9/E:(8,9)/F:4,1,3,2,5,6,8,9,7/rA:14nCCCCNOOOOHHHHH/rB:s1;;s1s3;s3;d1;d2;d3;s2;s4;s4;s5;s5;s9;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;-.5,2.5981,0;1,0,0;-1.5,-.866,0;-2,1.7321,0;0,-1.7321,0;-.067,1.116,0;-.933,.616,0;0,2.5981,0;-.75,3.0311,0;-.25,-2.1651,0;

Duplicates ChEBI16327_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16327_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16327_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16327_t0.sdf

Formula	C₄H₅NO₄
MW	131.09
InChIKey	ONGPAWNLFDCRJE-FLQWSKDENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.15
logP	-0.7842
PSA	97.46
MR	26.2212
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.16363
PM7_Total_Energy_ev	-1926.56991
PM7_Electronic_Energy_ev	-7763.06924
PM7_Dipole_Debye	4.24808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.705
PM7_LUMO_Energy_ev	-0.744
PM7_COSMO_Area_square_ang	149.57
PM7_COSMO_Volue_cubic_ang	142.07
PM7_Electron_Affinity_ev	0.744
PM7_Ionization_Energy_ev	10.705
PM7_Energy_Gap_ev	9.961
PM7_Global_Hardness_ev	4.9805
PM7_Global_Softness_ev	0.20078305391024998
PM7_Chemical_Potential_ev	-5.7245
PM7_Electronigativity_ev	5.7245
PM7_Back_Donation_Energy_ev	-1.245125
PM7_Electrophilicity_ev	3.2898203242646322
OPENEYE_Name	4-amino-2,4-dioxo-butanoic acid
SMILES	C(=O)(C(=O)O)CC(=O)N
Canonical_SMILES	NC(=O)CC(=O)C(=O)O
InChI	1/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1H2,(H2,5,7)(H,8,9)/f/h8H,5H2
InChI_3D	1S/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1H2,(H2,5,7)(H,8,9)
AuxInfo	1/1/N:4,1,3,2,5,6,8,7,9/E:(8,9)/F:4,1,3,2,5,6,8,9,7/rA:14nCCCCNOOOOHHHHH/rB:s1;;s1s3;s3;d1;d2;d3;s2;s4;s4;s5;s5;s9;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;-.5,2.5981,0;1,0,0;-1.5,-.866,0;-2,1.7321,0;0,-1.7321,0;-.067,1.116,0;-.933,.616,0;0,2.5981,0;-.75,3.0311,0;-.25,-2.1651,0;
Duplicates	ChEBI16327_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16327_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16327_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16327_t0.sdf