CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17240 (6243)

Formula C₅H₄O₄

MW 128.08

InChIKey LVHBHZANLOWSRM-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 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 0.27

logP 0.1019

PSA 74.6

MR 29.2186

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.99752

PM7_Total_Energy_ev -1849.85382

PM7_Electronic_Energy_ev -7030.85148

PM7_Dipole_Debye 1.01898

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -1.263

PM7_LUMO_Energy_ev 8.423

PM7_COSMO_Area_square_ang 151.9

PM7_COSMO_Volue_cubic_ang 145.6

PM7_Electron_Affinity_ev -8.423

PM7_Ionization_Energy_ev 1.263

PM7_Energy_Gap_ev 9.686

PM7_Global_Hardness_ev 4.843

PM7_Global_Softness_ev 0.20648358455502788

PM7_Chemical_Potential_ev 3.58

PM7_Electronigativity_ev -3.58

PM7_Back_Donation_Energy_ev -1.21075

PM7_Electrophilicity_ev 1.3231881065455295

OPENEYE_Name 2-methylenebutanedioate

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

Canonical_SMILES OC(=O)CC(=C)C(=O)O

InChI 1/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)/p-2/fC5H4O4/q-2

InChI_3D 1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)

AuxInfo 1/1/N:1,5,2,4,3,7,9,6,8/E:(6,7)(8,9)/F:m/E:m/rA:13nCCCCCO-O-OOHHHH/rB:d1;s2;;s2s4;s3;s4;d3;d4;s1;s1;s5;s5;/rC:;1,0,0;1.5,.866,0;2,-1.7321,0;1.5,-.866,0;1,1.7321,0;3,-1.7321,0;2.5,.866,0;1.5,-2.5981,0;-.25,-.433,0;-.25,.433,0;1.933,-.616,0;1.067,-1.116,0;

Duplicates ChEBI17240

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17240.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17240.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17240.sdf

Formula	C₅H₄O₄
MW	128.08
InChIKey	LVHBHZANLOWSRM-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	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	0.27
logP	0.1019
PSA	74.6
MR	29.2186
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.99752
PM7_Total_Energy_ev	-1849.85382
PM7_Electronic_Energy_ev	-7030.85148
PM7_Dipole_Debye	1.01898
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-1.263
PM7_LUMO_Energy_ev	8.423
PM7_COSMO_Area_square_ang	151.9
PM7_COSMO_Volue_cubic_ang	145.6
PM7_Electron_Affinity_ev	-8.423
PM7_Ionization_Energy_ev	1.263
PM7_Energy_Gap_ev	9.686
PM7_Global_Hardness_ev	4.843
PM7_Global_Softness_ev	0.20648358455502788
PM7_Chemical_Potential_ev	3.58
PM7_Electronigativity_ev	-3.58
PM7_Back_Donation_Energy_ev	-1.21075
PM7_Electrophilicity_ev	1.3231881065455295
OPENEYE_Name	2-methylenebutanedioate
SMILES	C=C(C(=O)[O-])CC(=O)[O-]
Canonical_SMILES	OC(=O)CC(=C)C(=O)O
InChI	1/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)/p-2/fC5H4O4/q-2
InChI_3D	1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
AuxInfo	1/1/N:1,5,2,4,3,7,9,6,8/E:(6,7)(8,9)/F:m/E:m/rA:13nCCCCCO-O-OOHHHH/rB:d1;s2;;s2s4;s3;s4;d3;d4;s1;s1;s5;s5;/rC:;1,0,0;1.5,.866,0;2,-1.7321,0;1.5,-.866,0;1,1.7321,0;3,-1.7321,0;2.5,.866,0;1.5,-2.5981,0;-.25,-.433,0;-.25,.433,0;1.933,-.616,0;1.067,-1.116,0;
Duplicates	ChEBI17240
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17240.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17240.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17240.sdf