CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5159_t0 (2183)

Formula C₄H₄O₄

MW 116.07

InChIKey YEZSWHPLZBZVLH-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

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 -1.58

logP -0.7709

PSA 71.44

MR 23.5138

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.21722

PM7_Total_Energy_ev -1726.03293

PM7_Electronic_Energy_ev -6402.36481

PM7_Dipole_Debye 2.7843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.692

PM7_LUMO_Energy_ev -0.845

PM7_COSMO_Area_square_ang 135.4

PM7_COSMO_Volue_cubic_ang 126.59

PM7_Electron_Affinity_ev 0.845

PM7_Ionization_Energy_ev 10.692

PM7_Energy_Gap_ev 9.847

PM7_Global_Hardness_ev 4.9235

PM7_Global_Softness_ev 0.2031075454453133

PM7_Chemical_Potential_ev -5.7685

PM7_Electronigativity_ev 5.7685

PM7_Back_Donation_Energy_ev -1.230875

PM7_Electrophilicity_ev 3.379261932568295

OPENEYE_Name 2,4-dioxobutanoic acid

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

Canonical_SMILES O=CCC(=O)C(=O)O

InChI 1/C4H4O4/c5-2-1-3(6)4(7)8/h2H,1H2,(H,7,8)/f/h7H

InChI_3D 1S/C4H4O4/c5-2-1-3(6)4(7)8/h2H,1H2,(H,7,8)

AuxInfo 1/1/N:4,1,2,3,5,6,7,8/E:(7,8)/F:4,1,2,3,5,6,8,7/rA:12nCCCCOOOOHHHH/rB:;s2;s1s2;d1;d2;d3;s3;s1;s4;s4;s8;/rC:;-1,-1.7321,0;-2,-1.7321,0;-.5,-.866,0;1,0,0;-.5,-2.5981,0;-2.5,-.866,0;-2.5,-2.5981,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-3,-2.5981,0;

Duplicates ChEBI5159_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5159_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5159_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5159_t0.sdf

Formula	C₄H₄O₄
MW	116.07
InChIKey	YEZSWHPLZBZVLH-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
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	-1.58
logP	-0.7709
PSA	71.44
MR	23.5138
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.21722
PM7_Total_Energy_ev	-1726.03293
PM7_Electronic_Energy_ev	-6402.36481
PM7_Dipole_Debye	2.7843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.692
PM7_LUMO_Energy_ev	-0.845
PM7_COSMO_Area_square_ang	135.4
PM7_COSMO_Volue_cubic_ang	126.59
PM7_Electron_Affinity_ev	0.845
PM7_Ionization_Energy_ev	10.692
PM7_Energy_Gap_ev	9.847
PM7_Global_Hardness_ev	4.9235
PM7_Global_Softness_ev	0.2031075454453133
PM7_Chemical_Potential_ev	-5.7685
PM7_Electronigativity_ev	5.7685
PM7_Back_Donation_Energy_ev	-1.230875
PM7_Electrophilicity_ev	3.379261932568295
OPENEYE_Name	2,4-dioxobutanoic acid
SMILES	C(=O)CC(=O)C(=O)O
Canonical_SMILES	O=CCC(=O)C(=O)O
InChI	1/C4H4O4/c5-2-1-3(6)4(7)8/h2H,1H2,(H,7,8)/f/h7H
InChI_3D	1S/C4H4O4/c5-2-1-3(6)4(7)8/h2H,1H2,(H,7,8)
AuxInfo	1/1/N:4,1,2,3,5,6,7,8/E:(7,8)/F:4,1,2,3,5,6,8,7/rA:12nCCCCOOOOHHHH/rB:;s2;s1s2;d1;d2;d3;s3;s1;s4;s4;s8;/rC:;-1,-1.7321,0;-2,-1.7321,0;-.5,-.866,0;1,0,0;-.5,-2.5981,0;-2.5,-.866,0;-2.5,-2.5981,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-3,-2.5981,0;
Duplicates	ChEBI5159_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5159_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5159_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5159_t0.sdf