CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3128_m3 (1035)

Formula C₄H₂O₄

MW 114.06

InChIKey VZCYOOQTPOCHFL-WBVFIBIPNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 12

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 4

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 0.28

logP -0.2882

PSA 74.6

MR 24.4116

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.6442

PM7_Total_Energy_ev -1699.88156

PM7_Electronic_Energy_ev -5660.82517

PM7_Dipole_Debye 0.00408

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -1.192

PM7_LUMO_Energy_ev 8.295

PM7_COSMO_Area_square_ang 137.52

PM7_COSMO_Volue_cubic_ang 123.53

PM7_Electron_Affinity_ev -8.295

PM7_Ionization_Energy_ev 1.192

PM7_Energy_Gap_ev 9.487

PM7_Global_Hardness_ev 4.7435

PM7_Global_Softness_ev 0.21081479919890375

PM7_Chemical_Potential_ev 3.5515

PM7_Electronigativity_ev -3.5515

PM7_Back_Donation_Energy_ev -1.185875

PM7_Electrophilicity_ev 1.3295195794244756

OPENEYE_Name (~{E})-but-2-enedioate

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

Canonical_SMILES OC(=O)/C=C/C(=O)O

InChI 1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/fC4H2O4/q-2

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

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:10nCCCCO-O-OOHH/rB:w1;s1;s2;s3;s4;d3;d4;s1;s2;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-1.5,.866,0;1,-1.7321,0;.5,0,0;-1,-.866,0;

Duplicates ChEBI3128_m3;ChEBI8436_m2;ChEBI8436_m3;ChEBI8708_m3;ChEBI8892_m2;ChEBI29806;ChEBI30780;ChEBI31607_m1;ChEBI31776_m2;ChEBI32216_m2;ChEBI32216_m3;ChEBI32259_m2;ChEBI32259_m3;ChEBI34912_m2;ChEBI34912_m3;ChEBI35030_m2;ChEBI36180;ChEBI51044_m2;ChEBI59812_m2;ChEBI64053_m2;ChEBI64053_m3;ChEBI64162_m2;ChEBI64162_m3;ChEBI91263_m1;ChEBI115156_m2;ChEBI365445_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3128_m3.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3128_m3.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3128_m3.sdf

Formula	C₄H₂O₄
MW	114.06
InChIKey	VZCYOOQTPOCHFL-WBVFIBIPNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	12
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	4
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	0.28
logP	-0.2882
PSA	74.6
MR	24.4116
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.6442
PM7_Total_Energy_ev	-1699.88156
PM7_Electronic_Energy_ev	-5660.82517
PM7_Dipole_Debye	0.00408
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-1.192
PM7_LUMO_Energy_ev	8.295
PM7_COSMO_Area_square_ang	137.52
PM7_COSMO_Volue_cubic_ang	123.53
PM7_Electron_Affinity_ev	-8.295
PM7_Ionization_Energy_ev	1.192
PM7_Energy_Gap_ev	9.487
PM7_Global_Hardness_ev	4.7435
PM7_Global_Softness_ev	0.21081479919890375
PM7_Chemical_Potential_ev	3.5515
PM7_Electronigativity_ev	-3.5515
PM7_Back_Donation_Energy_ev	-1.185875
PM7_Electrophilicity_ev	1.3295195794244756
OPENEYE_Name	(~{E})-but-2-enedioate
SMILES	C(=CC(=O)[O-])C(=O)[O-]
Canonical_SMILES	OC(=O)/C=C/C(=O)O
InChI	1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/fC4H2O4/q-2
InChI_3D	1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
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:10nCCCCO-O-OOHH/rB:w1;s1;s2;s3;s4;d3;d4;s1;s2;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-1.5,.866,0;1,-1.7321,0;.5,0,0;-1,-.866,0;
Duplicates	ChEBI3128_m3;ChEBI8436_m2;ChEBI8436_m3;ChEBI8708_m3;ChEBI8892_m2;ChEBI29806;ChEBI30780;ChEBI31607_m1;ChEBI31776_m2;ChEBI32216_m2;ChEBI32216_m3;ChEBI32259_m2;ChEBI32259_m3;ChEBI34912_m2;ChEBI34912_m3;ChEBI35030_m2;ChEBI36180;ChEBI51044_m2;ChEBI59812_m2;ChEBI64053_m2;ChEBI64053_m3;ChEBI64162_m2;ChEBI64162_m3;ChEBI91263_m1;ChEBI115156_m2;ChEBI365445_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3128_m3.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3128_m3.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3128_m3.sdf