CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16146 (5421)

Formula C₄H₄NO₃

MW 114.08

InChIKey FSQQTNAZHBEJLS-OQVCZEANNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.69

logP -0.1872

PSA 80.39

MR 25.5472

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.62588

PM7_Total_Energy_ev -1619.54393

PM7_Electronic_Energy_ev -5991.19967

PM7_Dipole_Debye 3.59308

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.559

PM7_LUMO_Energy_ev 3.567

PM7_COSMO_Area_square_ang 136.14

PM7_COSMO_Volue_cubic_ang 124.39

PM7_Electron_Affinity_ev -3.567

PM7_Ionization_Energy_ev 5.559

PM7_Energy_Gap_ev 9.126

PM7_Global_Hardness_ev 4.563

PM7_Global_Softness_ev 0.21915406530791146

PM7_Chemical_Potential_ev -0.996

PM7_Electronigativity_ev 0.996

PM7_Back_Donation_Energy_ev -1.14075

PM7_Electrophilicity_ev 0.10870216962524655

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

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

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

InChI 1/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/p-1/fC4H4NO3/h5H2/q-1

InChI_3D 1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1-

AuxInfo 1/1/N:1,2,3,4,5,7,6,8/E:(7,8)/F:m/E:m/rA:12nCCCCNO-OOHHHH/rB:w1;s1;s2;s3;s4;d3;d4;s1;s2;s5;s5;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;0,1.7321,0;1,-1.7321,0;.5,0,0;-1,-.866,0;-1.75,1.299,0;-1.75,.433,0;

Duplicates ChEBI16146

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16146.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16146.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16146.sdf

Formula	C₄H₄NO₃
MW	114.08
InChIKey	FSQQTNAZHBEJLS-OQVCZEANNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.69
logP	-0.1872
PSA	80.39
MR	25.5472
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.62588
PM7_Total_Energy_ev	-1619.54393
PM7_Electronic_Energy_ev	-5991.19967
PM7_Dipole_Debye	3.59308
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.559
PM7_LUMO_Energy_ev	3.567
PM7_COSMO_Area_square_ang	136.14
PM7_COSMO_Volue_cubic_ang	124.39
PM7_Electron_Affinity_ev	-3.567
PM7_Ionization_Energy_ev	5.559
PM7_Energy_Gap_ev	9.126
PM7_Global_Hardness_ev	4.563
PM7_Global_Softness_ev	0.21915406530791146
PM7_Chemical_Potential_ev	-0.996
PM7_Electronigativity_ev	0.996
PM7_Back_Donation_Energy_ev	-1.14075
PM7_Electrophilicity_ev	0.10870216962524655
OPENEYE_Name	(~{Z})-4-amino-4-oxo-but-2-enoate
SMILES	C(=CC(=O)[O-])C(=O)N
Canonical_SMILES	NC(=O)/C=CC(=O)O
InChI	1/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/p-1/fC4H4NO3/h5H2/q-1
InChI_3D	1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1-
AuxInfo	1/1/N:1,2,3,4,5,7,6,8/E:(7,8)/F:m/E:m/rA:12nCCCCNO-OOHHHH/rB:w1;s1;s2;s3;s4;d3;d4;s1;s2;s5;s5;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;0,1.7321,0;1,-1.7321,0;.5,0,0;-1,-.866,0;-1.75,1.299,0;-1.75,.433,0;
Duplicates	ChEBI16146
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16146.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16146.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16146.sdf