CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30719 (8913)

Formula C₅H₄O₄

MW 128.08

InChIKey HNEGQIOMVPPMNR-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 4

Unbranched_Chain 1

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 0.33

logP 0.1019

PSA 74.6

MR 29.2186

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.03384

PM7_Total_Energy_ev -1849.24203

PM7_Electronic_Energy_ev -7080.34197

PM7_Dipole_Debye 8.38672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.831

PM7_LUMO_Energy_ev 8.862

PM7_COSMO_Area_square_ang 152.61

PM7_COSMO_Volue_cubic_ang 145.44

PM7_Electron_Affinity_ev -8.862

PM7_Ionization_Energy_ev 0.831

PM7_Energy_Gap_ev 9.693

PM7_Global_Hardness_ev 4.8465

PM7_Global_Softness_ev 0.2063344681729083

PM7_Chemical_Potential_ev 4.0155

PM7_Electronigativity_ev -4.0155

PM7_Back_Donation_Energy_ev -1.211625

PM7_Electrophilicity_ev 1.663493268337976

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

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

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

InChI 1/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/fC5H4O4/q-2

InChI_3D 1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-

AuxInfo 1/1/N:5,1,2,3,4,6,8,7,9/E:(6,7)(8,9)/F:m/E:m/rA:13nCCCCCO-O-OOHHHH/rB:w1;s1;s2;s2;s3;s4;d3;d4;s1;s5;s5;s5;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,-.866,0;0,1.7321,0;1,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;

Duplicates ChEBI30719;ChEBI36986

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30719.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30719.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30719.sdf

Formula	C₅H₄O₄
MW	128.08
InChIKey	HNEGQIOMVPPMNR-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	4
Unbranched_Chain	1
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	0.33
logP	0.1019
PSA	74.6
MR	29.2186
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.03384
PM7_Total_Energy_ev	-1849.24203
PM7_Electronic_Energy_ev	-7080.34197
PM7_Dipole_Debye	8.38672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.831
PM7_LUMO_Energy_ev	8.862
PM7_COSMO_Area_square_ang	152.61
PM7_COSMO_Volue_cubic_ang	145.44
PM7_Electron_Affinity_ev	-8.862
PM7_Ionization_Energy_ev	0.831
PM7_Energy_Gap_ev	9.693
PM7_Global_Hardness_ev	4.8465
PM7_Global_Softness_ev	0.2063344681729083
PM7_Chemical_Potential_ev	4.0155
PM7_Electronigativity_ev	-4.0155
PM7_Back_Donation_Energy_ev	-1.211625
PM7_Electrophilicity_ev	1.663493268337976
OPENEYE_Name	(~{Z})-2-methylbut-2-enedioate
SMILES	C(=C(C(=O)[O-])C)C(=O)[O-]
Canonical_SMILES	OC(=O)/C=C(C(=O)O)/C
InChI	1/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/fC5H4O4/q-2
InChI_3D	1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
AuxInfo	1/1/N:5,1,2,3,4,6,8,7,9/E:(6,7)(8,9)/F:m/E:m/rA:13nCCCCCO-O-OOHHHH/rB:w1;s1;s2;s2;s3;s4;d3;d4;s1;s5;s5;s5;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,-.866,0;0,1.7321,0;1,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;
Duplicates	ChEBI30719;ChEBI36986
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30719.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30719.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30719.sdf