CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15360_t0 (4907)

Formula C₅H₅O₄

MW 129.09

InChIKey UNRQTHVKJQUDDF-SQAOBTPQNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 1

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 -0.67

logP -0.3808

PSA 71.44

MR 28.3208

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.45373

PM7_Total_Energy_ev -1864.93369

PM7_Electronic_Energy_ev -7319.13811

PM7_Dipole_Debye 8.40393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.943

PM7_LUMO_Energy_ev 3.597

PM7_COSMO_Area_square_ang 153.78

PM7_COSMO_Volue_cubic_ang 146.28

PM7_Electron_Affinity_ev -3.597

PM7_Ionization_Energy_ev 4.943

PM7_Energy_Gap_ev 8.54

PM7_Global_Hardness_ev 4.27

PM7_Global_Softness_ev 0.234192037470726

PM7_Chemical_Potential_ev -0.673

PM7_Electronigativity_ev 0.673

PM7_Back_Donation_Energy_ev -1.0675

PM7_Electrophilicity_ev 0.053036182669789225

OPENEYE_Name 2,4-dioxopentanoate

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

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

InChI 1/C5H6O4/c1-3(6)2-4(7)5(8)9/h2H2,1H3,(H,8,9)/p-1/fC5H5O4/q-1

InChI_3D 1S/C5H6O4/c1-3(6)2-4(7)5(8)9/h2H2,1H3,(H,8,9)

AuxInfo 1/1/N:4,5,3,1,2,9,7,6,8/E:(8,9)/F:m/E:m/rA:14nCCCCCO-OOOHHHHH/rB:s1;;s3;s1s3;s2;d1;d2;d3;s4;s4;s4;s5;s5;/rC:;-.5,-.866,0;-1,1.7321,0;-2,1.7321,0;-.5,.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-.5,2.5981,0;-2,2.2321,0;-2,1.2321,0;-2.5,1.7321,0;-.067,1.116,0;-.933,.616,0;

Duplicates ChEBI15360_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15360_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15360_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15360_t0.sdf

Formula	C₅H₅O₄
MW	129.09
InChIKey	UNRQTHVKJQUDDF-SQAOBTPQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	1
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	-0.67
logP	-0.3808
PSA	71.44
MR	28.3208
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.45373
PM7_Total_Energy_ev	-1864.93369
PM7_Electronic_Energy_ev	-7319.13811
PM7_Dipole_Debye	8.40393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.943
PM7_LUMO_Energy_ev	3.597
PM7_COSMO_Area_square_ang	153.78
PM7_COSMO_Volue_cubic_ang	146.28
PM7_Electron_Affinity_ev	-3.597
PM7_Ionization_Energy_ev	4.943
PM7_Energy_Gap_ev	8.54
PM7_Global_Hardness_ev	4.27
PM7_Global_Softness_ev	0.234192037470726
PM7_Chemical_Potential_ev	-0.673
PM7_Electronigativity_ev	0.673
PM7_Back_Donation_Energy_ev	-1.0675
PM7_Electrophilicity_ev	0.053036182669789225
OPENEYE_Name	2,4-dioxopentanoate
SMILES	C(=O)(C(=O)[O-])CC(=O)C
Canonical_SMILES	CC(=O)CC(=O)C(=O)O
InChI	1/C5H6O4/c1-3(6)2-4(7)5(8)9/h2H2,1H3,(H,8,9)/p-1/fC5H5O4/q-1
InChI_3D	1S/C5H6O4/c1-3(6)2-4(7)5(8)9/h2H2,1H3,(H,8,9)
AuxInfo	1/1/N:4,5,3,1,2,9,7,6,8/E:(8,9)/F:m/E:m/rA:14nCCCCCO-OOOHHHHH/rB:s1;;s3;s1s3;s2;d1;d2;d3;s4;s4;s4;s5;s5;/rC:;-.5,-.866,0;-1,1.7321,0;-2,1.7321,0;-.5,.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-.5,2.5981,0;-2,2.2321,0;-2,1.2321,0;-2.5,1.7321,0;-.067,1.116,0;-.933,.616,0;
Duplicates	ChEBI15360_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15360_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15360_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15360_t0.sdf