CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5159_t1 (2184)

Formula C₄H₃O₄

MW 115.07

InChIKey AOXFNHQEJFNQDA-WMCBBVBLNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 12

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.78

logP -0.2882

PSA 74.6

MR 24.4116

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.84735

PM7_Total_Energy_ev -1714.40077

PM7_Electronic_Energy_ev -6071.30091

PM7_Dipole_Debye 8.62609

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.791

PM7_LUMO_Energy_ev 3.256

PM7_COSMO_Area_square_ang 134.33

PM7_COSMO_Volue_cubic_ang 122.1

PM7_Electron_Affinity_ev -3.256

PM7_Ionization_Energy_ev 4.791

PM7_Energy_Gap_ev 8.047

PM7_Global_Hardness_ev 4.0235

PM7_Global_Softness_ev 0.24853982850751832

PM7_Chemical_Potential_ev -0.7675

PM7_Electronigativity_ev 0.7675

PM7_Back_Donation_Energy_ev -1.005875

PM7_Electrophilicity_ev 0.07320196967814092

OPENEYE_Name (~{Z})-4-hydroxy-2-oxo-but-3-enoate

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

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

InChI 1/C4H4O4/c5-2-1-3(6)4(7)8/h1-2,5H,(H,7,8)/p-1/fC4H3O4/q-1

InChI_3D 1S/C4H4O4/c5-2-1-3(6)4(7)8/h1-2,5H,(H,7,8)/b2-1-

AuxInfo 1/1/N:4,1,2,3,5,6,7,8/E:(7,8)/F:m/E:m/rA:11nCCCCOOOO-HHH/rB:;s2;w1s2;s1;d2;d3;s3;s1;s4;s5;/rC:;0,-1.7321,0;-.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;1,-1.7321,0;-1.5,-2.5981,0;0,-3.4641,0;.5,0,0;-1,-.866,0;-.25,1.299,0;

Duplicates ChEBI5159_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5159_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5159_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5159_t1.sdf

Formula	C₄H₃O₄
MW	115.07
InChIKey	AOXFNHQEJFNQDA-WMCBBVBLNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	12
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.78
logP	-0.2882
PSA	74.6
MR	24.4116
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.84735
PM7_Total_Energy_ev	-1714.40077
PM7_Electronic_Energy_ev	-6071.30091
PM7_Dipole_Debye	8.62609
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.791
PM7_LUMO_Energy_ev	3.256
PM7_COSMO_Area_square_ang	134.33
PM7_COSMO_Volue_cubic_ang	122.1
PM7_Electron_Affinity_ev	-3.256
PM7_Ionization_Energy_ev	4.791
PM7_Energy_Gap_ev	8.047
PM7_Global_Hardness_ev	4.0235
PM7_Global_Softness_ev	0.24853982850751832
PM7_Chemical_Potential_ev	-0.7675
PM7_Electronigativity_ev	0.7675
PM7_Back_Donation_Energy_ev	-1.005875
PM7_Electrophilicity_ev	0.07320196967814092
OPENEYE_Name	(~{Z})-4-hydroxy-2-oxo-but-3-enoate
SMILES	C(=CC(=O)C(=O)[O-])O
Canonical_SMILES	O/C=CC(=O)C(=O)O
InChI	1/C4H4O4/c5-2-1-3(6)4(7)8/h1-2,5H,(H,7,8)/p-1/fC4H3O4/q-1
InChI_3D	1S/C4H4O4/c5-2-1-3(6)4(7)8/h1-2,5H,(H,7,8)/b2-1-
AuxInfo	1/1/N:4,1,2,3,5,6,7,8/E:(7,8)/F:m/E:m/rA:11nCCCCOOOO-HHH/rB:;s2;w1s2;s1;d2;d3;s3;s1;s4;s5;/rC:;0,-1.7321,0;-.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;1,-1.7321,0;-1.5,-2.5981,0;0,-3.4641,0;.5,0,0;-1,-.866,0;-.25,1.299,0;
Duplicates	ChEBI5159_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5159_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5159_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5159_t1.sdf