CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16327_t1 (5563)

Formula C₄H₄NO₄

MW 130.08

InChIKey WCTRANQYTDCFOO-AQFXNRPYNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 3

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 -0.85

logP -0.3015

PSA 100.62

MR 27.119

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.72822

PM7_Total_Energy_ev -1914.9019

PM7_Electronic_Energy_ev -7371.6175

PM7_Dipole_Debye 9.95283

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.263

PM7_LUMO_Energy_ev 3.759

PM7_COSMO_Area_square_ang 148.3

PM7_COSMO_Volue_cubic_ang 137.09

PM7_Electron_Affinity_ev -3.759

PM7_Ionization_Energy_ev 5.263

PM7_Energy_Gap_ev 9.022

PM7_Global_Hardness_ev 4.511

PM7_Global_Softness_ev 0.22168033695411218

PM7_Chemical_Potential_ev -0.752

PM7_Electronigativity_ev 0.752

PM7_Back_Donation_Energy_ev -1.12775

PM7_Electrophilicity_ev 0.06268055863444913

OPENEYE_Name (~{Z})-4-amino-2-hydroxy-4-oxo-but-2-enoate

SMILES C(=CC(=O)N)(C(=O)[O-])O

Canonical_SMILES NC(=O)/C=C(/C(=O)O)O

InChI 1/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1,6H,(H2,5,7)(H,8,9)/p-1/fC4H4NO4/h5H2/q-1

InChI_3D 1S/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1,6H,(H2,5,7)(H,8,9)/b2-1-

AuxInfo 1/1/N:4,1,3,2,5,6,8,7,9/E:(8,9)/F:m/E:m/rA:13nCCCCNOOOO-HHHH/rB:s1;;w1s3;s3;s1;d2;d3;s2;s4;s5;s5;s6;/rC:;-.5,-.866,0;1.5,-.866,0;1,0,0;2.5,-.866,0;-.5,.866,0;-1.5,-.866,0;1,-1.7321,0;0,-1.7321,0;1.25,.433,0;2.75,-.433,0;2.75,-1.299,0;-.25,1.299,0;

Duplicates ChEBI16327_t1;ChEBI57735_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16327_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16327_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16327_t1.sdf

Formula	C₄H₄NO₄
MW	130.08
InChIKey	WCTRANQYTDCFOO-AQFXNRPYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	3
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	-0.85
logP	-0.3015
PSA	100.62
MR	27.119
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.72822
PM7_Total_Energy_ev	-1914.9019
PM7_Electronic_Energy_ev	-7371.6175
PM7_Dipole_Debye	9.95283
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.263
PM7_LUMO_Energy_ev	3.759
PM7_COSMO_Area_square_ang	148.3
PM7_COSMO_Volue_cubic_ang	137.09
PM7_Electron_Affinity_ev	-3.759
PM7_Ionization_Energy_ev	5.263
PM7_Energy_Gap_ev	9.022
PM7_Global_Hardness_ev	4.511
PM7_Global_Softness_ev	0.22168033695411218
PM7_Chemical_Potential_ev	-0.752
PM7_Electronigativity_ev	0.752
PM7_Back_Donation_Energy_ev	-1.12775
PM7_Electrophilicity_ev	0.06268055863444913
OPENEYE_Name	(~{Z})-4-amino-2-hydroxy-4-oxo-but-2-enoate
SMILES	C(=CC(=O)N)(C(=O)[O-])O
Canonical_SMILES	NC(=O)/C=C(/C(=O)O)O
InChI	1/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1,6H,(H2,5,7)(H,8,9)/p-1/fC4H4NO4/h5H2/q-1
InChI_3D	1S/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1,6H,(H2,5,7)(H,8,9)/b2-1-
AuxInfo	1/1/N:4,1,3,2,5,6,8,7,9/E:(8,9)/F:m/E:m/rA:13nCCCCNOOOO-HHHH/rB:s1;;w1s3;s3;s1;d2;d3;s2;s4;s5;s5;s6;/rC:;-.5,-.866,0;1.5,-.866,0;1,0,0;2.5,-.866,0;-.5,.866,0;-1.5,-.866,0;1,-1.7321,0;0,-1.7321,0;1.25,.433,0;2.75,-.433,0;2.75,-1.299,0;-.25,1.299,0;
Duplicates	ChEBI16327_t1;ChEBI57735_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16327_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16327_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16327_t1.sdf