CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17479 (6409)

Formula C₄H₂O₅

MW 130.06

InChIKey UWYVPFMHMJIBHE-HYTAVQEBNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 13

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.23

logP -0.4025

PSA 94.83

MR 25.9834

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.38076

PM7_Total_Energy_ev -1995.47978

PM7_Electronic_Energy_ev -7212.50092

PM7_Dipole_Debye 1.33536

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -1.387

PM7_LUMO_Energy_ev 8.363

PM7_COSMO_Area_square_ang 143.07

PM7_COSMO_Volue_cubic_ang 131.52

PM7_Electron_Affinity_ev -8.363

PM7_Ionization_Energy_ev 1.387

PM7_Energy_Gap_ev 9.75

PM7_Global_Hardness_ev 4.875

PM7_Global_Softness_ev 0.20512820512820512

PM7_Chemical_Potential_ev 3.488

PM7_Electronigativity_ev -3.488

PM7_Back_Donation_Energy_ev -1.21875

PM7_Electrophilicity_ev 1.247809641025641

OPENEYE_Name (~{Z})-2-hydroxybut-2-enedioate

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

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

InChI 1/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/p-2/fC4H2O5/q-2

InChI_3D 1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/b2-1-

AuxInfo 1/1/N:1,2,3,4,9,5,7,6,8/E:(6,7)(8,9)/F:m/E:m/rA:11nCCCCO-O-OOOHH/rB:w1;s1;s2;s3;s4;d3;d4;s2;s1;s9;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;1,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;-1.5,-.866,0;.5,0,0;-1.75,-1.299,0;

Duplicates ChEBI17479;ChEBI30744_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17479.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17479.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17479.sdf

Formula	C₄H₂O₅
MW	130.06
InChIKey	UWYVPFMHMJIBHE-HYTAVQEBNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	13
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.23
logP	-0.4025
PSA	94.83
MR	25.9834
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.38076
PM7_Total_Energy_ev	-1995.47978
PM7_Electronic_Energy_ev	-7212.50092
PM7_Dipole_Debye	1.33536
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-1.387
PM7_LUMO_Energy_ev	8.363
PM7_COSMO_Area_square_ang	143.07
PM7_COSMO_Volue_cubic_ang	131.52
PM7_Electron_Affinity_ev	-8.363
PM7_Ionization_Energy_ev	1.387
PM7_Energy_Gap_ev	9.75
PM7_Global_Hardness_ev	4.875
PM7_Global_Softness_ev	0.20512820512820512
PM7_Chemical_Potential_ev	3.488
PM7_Electronigativity_ev	-3.488
PM7_Back_Donation_Energy_ev	-1.21875
PM7_Electrophilicity_ev	1.247809641025641
OPENEYE_Name	(~{Z})-2-hydroxybut-2-enedioate
SMILES	C(=C(C(=O)[O-])O)C(=O)[O-]
Canonical_SMILES	OC(=O)/C=C(/C(=O)O)O
InChI	1/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/p-2/fC4H2O5/q-2
InChI_3D	1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/b2-1-
AuxInfo	1/1/N:1,2,3,4,9,5,7,6,8/E:(6,7)(8,9)/F:m/E:m/rA:11nCCCCO-O-OOOHH/rB:w1;s1;s2;s3;s4;d3;d4;s2;s1;s9;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;1,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;-1.5,-.866,0;.5,0,0;-1.75,-1.299,0;
Duplicates	ChEBI17479;ChEBI30744_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17479.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17479.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17479.sdf