CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36134 (11750)

Formula C₅H₄O₄

MW 128.08

InChIKey XVOUMQNXTGKGMA-SYBRJRGSNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 5

Unbranched_Chain 3

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 0.36

logP 0.1019

PSA 74.6

MR 29.2186

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.71504

PM7_Total_Energy_ev -1850.19275

PM7_Electronic_Energy_ev -6784.66107

PM7_Dipole_Debye 4.35755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.717

PM7_LUMO_Energy_ev 8.075

PM7_COSMO_Area_square_ang 158.05

PM7_COSMO_Volue_cubic_ang 145.75

PM7_Electron_Affinity_ev -8.075

PM7_Ionization_Energy_ev 1.717

PM7_Energy_Gap_ev 9.792

PM7_Global_Hardness_ev 4.896

PM7_Global_Softness_ev 0.2042483660130719

PM7_Chemical_Potential_ev 3.179

PM7_Electronigativity_ev -3.179

PM7_Back_Donation_Energy_ev -1.224

PM7_Electrophilicity_ev 1.0320711805555556

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

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

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

InChI 1/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/p-2/fC5H4O4/q-2

InChI_3D 1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+

AuxInfo 1/1/N:2,1,5,3,4,6,8,7,9/E:(6,7)(8,9)/F:m/E:m/rA:13nCCCCCO-O-OOHHHH/rB:w1;s1;;s2s4;s3;s4;d3;d4;s1;s2;s5;s5;/rC:;-.5,-.866,0;-.5,.866,0;.5,-2.5981,0;0,-1.7321,0;0,1.7321,0;1.5,-2.5981,0;-1.5,.866,0;0,-3.4641,0;.5,0,0;-1,-.866,0;.433,-1.4821,0;-.433,-1.9821,0;

Duplicates ChEBI36134;ChEBI36460

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36134.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36134.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36134.sdf

Formula	C₅H₄O₄
MW	128.08
InChIKey	XVOUMQNXTGKGMA-SYBRJRGSNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	5
Unbranched_Chain	3
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	0.36
logP	0.1019
PSA	74.6
MR	29.2186
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.71504
PM7_Total_Energy_ev	-1850.19275
PM7_Electronic_Energy_ev	-6784.66107
PM7_Dipole_Debye	4.35755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.717
PM7_LUMO_Energy_ev	8.075
PM7_COSMO_Area_square_ang	158.05
PM7_COSMO_Volue_cubic_ang	145.75
PM7_Electron_Affinity_ev	-8.075
PM7_Ionization_Energy_ev	1.717
PM7_Energy_Gap_ev	9.792
PM7_Global_Hardness_ev	4.896
PM7_Global_Softness_ev	0.2042483660130719
PM7_Chemical_Potential_ev	3.179
PM7_Electronigativity_ev	-3.179
PM7_Back_Donation_Energy_ev	-1.224
PM7_Electrophilicity_ev	1.0320711805555556
OPENEYE_Name	(~{E})-pent-2-enedioate
SMILES	C(=CCC(=O)[O-])C(=O)[O-]
Canonical_SMILES	OC(=O)C/C=C/C(=O)O
InChI	1/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/p-2/fC5H4O4/q-2
InChI_3D	1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+
AuxInfo	1/1/N:2,1,5,3,4,6,8,7,9/E:(6,7)(8,9)/F:m/E:m/rA:13nCCCCCO-O-OOHHHH/rB:w1;s1;;s2s4;s3;s4;d3;d4;s1;s2;s5;s5;/rC:;-.5,-.866,0;-.5,.866,0;.5,-2.5981,0;0,-1.7321,0;0,1.7321,0;1.5,-2.5981,0;-1.5,.866,0;0,-3.4641,0;.5,0,0;-1,-.866,0;.433,-1.4821,0;-.433,-1.9821,0;
Duplicates	ChEBI36134;ChEBI36460
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36134.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36134.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36134.sdf