CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15357 (4906)

Formula C₄O₄

MW 112.04

InChIKey YTIVTFGABIZHHX-LAIPHAOINA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 10

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP -0.841

PSA 74.6

MR 23.0476

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.48376

PM7_Total_Energy_ev -1671.70559

PM7_Electronic_Energy_ev -5105.28095

PM7_Dipole_Debye 0.00121

PM7_Point_Group D2d

PM7_HOMO_Energy_ev -1.808

PM7_LUMO_Energy_ev 8.992

PM7_COSMO_Area_square_ang 137.22

PM7_COSMO_Volue_cubic_ang 117.85

PM7_Electron_Affinity_ev -8.992

PM7_Ionization_Energy_ev 1.808

PM7_Energy_Gap_ev 10.8

PM7_Global_Hardness_ev 5.4

PM7_Global_Softness_ev 0.18518518518518517

PM7_Chemical_Potential_ev 3.592

PM7_Electronigativity_ev -3.592

PM7_Back_Donation_Energy_ev -1.35

PM7_Electrophilicity_ev 1.1946725925925925

OPENEYE_Name but-2-ynedioate

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

Canonical_SMILES OC(=O)C#CC(=O)O

InChI 1/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)/p-2/fC4O4/q-2

InChI_3D 1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8/E:(1,2)(3,4)(5,6,7,8)/gE:(1,2)/F:m/E:m/rA:8nCCCCO-O-OO/rB:t1;s1;s2;s3;s4;d3;d4;/rC:;1,0,0;-1,0,0;2,0,0;-1.5,-.866,0;2.5,.866,0;-1.5,.866,0;2.5,-.866,0;

Duplicates ChEBI15357

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15357.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15357.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15357.sdf

Formula	C₄O₄
MW	112.04
InChIKey	YTIVTFGABIZHHX-LAIPHAOINA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	10
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	-0.841
PSA	74.6
MR	23.0476
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.48376
PM7_Total_Energy_ev	-1671.70559
PM7_Electronic_Energy_ev	-5105.28095
PM7_Dipole_Debye	0.00121
PM7_Point_Group	D2d
PM7_HOMO_Energy_ev	-1.808
PM7_LUMO_Energy_ev	8.992
PM7_COSMO_Area_square_ang	137.22
PM7_COSMO_Volue_cubic_ang	117.85
PM7_Electron_Affinity_ev	-8.992
PM7_Ionization_Energy_ev	1.808
PM7_Energy_Gap_ev	10.8
PM7_Global_Hardness_ev	5.4
PM7_Global_Softness_ev	0.18518518518518517
PM7_Chemical_Potential_ev	3.592
PM7_Electronigativity_ev	-3.592
PM7_Back_Donation_Energy_ev	-1.35
PM7_Electrophilicity_ev	1.1946725925925925
OPENEYE_Name	but-2-ynedioate
SMILES	C(#CC(=O)[O-])C(=O)[O-]
Canonical_SMILES	OC(=O)C#CC(=O)O
InChI	1/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)/p-2/fC4O4/q-2
InChI_3D	1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8/E:(1,2)(3,4)(5,6,7,8)/gE:(1,2)/F:m/E:m/rA:8nCCCCO-O-OO/rB:t1;s1;s2;s3;s4;d3;d4;/rC:;1,0,0;-1,0,0;2,0,0;-1.5,-.866,0;2.5,.866,0;-1.5,.866,0;2.5,-.866,0;
Duplicates	ChEBI15357
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15357.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15357.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15357.sdf