CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4593 (1830)

Formula C₄H₄O₆

MW 148.07

InChIKey BZCOSCNPHJNQBP-AUDIXQRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.48

logP -0.5168

PSA 115.06

MR 27.5552

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.56157

PM7_Total_Energy_ev -2316.85614

PM7_Electronic_Energy_ev -9485.0226

PM7_Dipole_Debye 0.00116

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -9.968

PM7_LUMO_Energy_ev -1.575

PM7_COSMO_Area_square_ang 150.34

PM7_COSMO_Volue_cubic_ang 141.3

PM7_Electron_Affinity_ev 1.575

PM7_Ionization_Energy_ev 9.968

PM7_Energy_Gap_ev 8.393

PM7_Global_Hardness_ev 4.1965

PM7_Global_Softness_ev 0.23829381627546764

PM7_Chemical_Potential_ev -5.7715

PM7_Electronigativity_ev 5.7715

PM7_Back_Donation_Energy_ev -1.049125

PM7_Electrophilicity_ev 3.968808798999166

OPENEYE_Name (~{E})-2,3-dihydroxybut-2-enedioic acid

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

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

InChI 1/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)/b2-1+

AuxInfo 1/1/N:1,2,3,4,7,8,5,9,6,10/E:(1,2)(3,4)(5,6)(7,8,9,10)/gE:(1,2)/F:1,2,3,4,7,8,9,5,10,6/E:(1,2)(3,4)(5,6)(7,9)(8,10)/rA:14nCCCCOOOOOOHHHH/rB:w1;s1;s2;d3;d4;s1;s2;s3;s4;s7;s8;s9;s10;/rC:;1,0,0;-.5,-.866,0;1.5,.866,0;-1.5,-.866,0;2.5,.866,0;-.5,.866,0;1.5,-.866,0;0,-1.7321,0;1,1.7321,0;-.25,1.299,0;1.25,-1.299,0;-.25,-2.1651,0;1.25,2.1651,0;

Duplicates ChEBI4593

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4593.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4593.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4593.sdf

Formula	C₄H₄O₆
MW	148.07
InChIKey	BZCOSCNPHJNQBP-AUDIXQRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.48
logP	-0.5168
PSA	115.06
MR	27.5552
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.56157
PM7_Total_Energy_ev	-2316.85614
PM7_Electronic_Energy_ev	-9485.0226
PM7_Dipole_Debye	0.00116
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-9.968
PM7_LUMO_Energy_ev	-1.575
PM7_COSMO_Area_square_ang	150.34
PM7_COSMO_Volue_cubic_ang	141.3
PM7_Electron_Affinity_ev	1.575
PM7_Ionization_Energy_ev	9.968
PM7_Energy_Gap_ev	8.393
PM7_Global_Hardness_ev	4.1965
PM7_Global_Softness_ev	0.23829381627546764
PM7_Chemical_Potential_ev	-5.7715
PM7_Electronigativity_ev	5.7715
PM7_Back_Donation_Energy_ev	-1.049125
PM7_Electrophilicity_ev	3.968808798999166
OPENEYE_Name	(~{E})-2,3-dihydroxybut-2-enedioic acid
SMILES	C(=C(C(=O)O)O)(C(=O)O)O
Canonical_SMILES	O/C(=C(C(=O)O)/O)/C(=O)O
InChI	1/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)/b2-1+
AuxInfo	1/1/N:1,2,3,4,7,8,5,9,6,10/E:(1,2)(3,4)(5,6)(7,8,9,10)/gE:(1,2)/F:1,2,3,4,7,8,9,5,10,6/E:(1,2)(3,4)(5,6)(7,9)(8,10)/rA:14nCCCCOOOOOOHHHH/rB:w1;s1;s2;d3;d4;s1;s2;s3;s4;s7;s8;s9;s10;/rC:;1,0,0;-.5,-.866,0;1.5,.866,0;-1.5,-.866,0;2.5,.866,0;-.5,.866,0;1.5,-.866,0;0,-1.7321,0;1,1.7321,0;-.25,1.299,0;1.25,-1.299,0;-.25,-2.1651,0;1.25,2.1651,0;
Duplicates	ChEBI4593
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4593.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4593.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4593.sdf