CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2424_t0 (591)

Formula C₅H₆O₄

MW 130.1

InChIKey UNRQTHVKJQUDDF-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.38

logP -0.3808

PSA 71.44

MR 28.3208

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.67527

PM7_Total_Energy_ev -1876.3955

PM7_Electronic_Energy_ev -7715.67702

PM7_Dipole_Debye 2.87956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.795

PM7_LUMO_Energy_ev -0.649

PM7_COSMO_Area_square_ang 153.31

PM7_COSMO_Volue_cubic_ang 150.56

PM7_Electron_Affinity_ev 0.649

PM7_Ionization_Energy_ev 10.795

PM7_Energy_Gap_ev 10.146

PM7_Global_Hardness_ev 5.073

PM7_Global_Softness_ev 0.19712201852946973

PM7_Chemical_Potential_ev -5.722

PM7_Electronigativity_ev 5.722

PM7_Back_Donation_Energy_ev -1.26825

PM7_Electrophilicity_ev 3.2270139956633157

OPENEYE_Name 2,4-dioxopentanoic acid

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)/f/h8H

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

AuxInfo 1/1/N:4,5,3,1,2,8,6,7,9/E:(8,9)/F:4,5,3,1,2,8,6,9,7/rA:15nCCCCCOOOOHHHHHH/rB:s1;;s3;s1s3;d1;d2;d3;s2;s4;s4;s4;s5;s5;s9;/rC:;-.5,-.866,0;-1,1.7321,0;-2,1.7321,0;-.5,.866,0;1,0,0;-1.5,-.866,0;-.5,2.5981,0;0,-1.7321,0;-2,2.2321,0;-2,1.2321,0;-2.5,1.7321,0;-.067,1.116,0;-.933,.616,0;-.25,-2.1651,0;

Duplicates ChEBI2424_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2424_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2424_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2424_t0.sdf

Formula	C₅H₆O₄
MW	130.1
InChIKey	UNRQTHVKJQUDDF-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.38
logP	-0.3808
PSA	71.44
MR	28.3208
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.67527
PM7_Total_Energy_ev	-1876.3955
PM7_Electronic_Energy_ev	-7715.67702
PM7_Dipole_Debye	2.87956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.795
PM7_LUMO_Energy_ev	-0.649
PM7_COSMO_Area_square_ang	153.31
PM7_COSMO_Volue_cubic_ang	150.56
PM7_Electron_Affinity_ev	0.649
PM7_Ionization_Energy_ev	10.795
PM7_Energy_Gap_ev	10.146
PM7_Global_Hardness_ev	5.073
PM7_Global_Softness_ev	0.19712201852946973
PM7_Chemical_Potential_ev	-5.722
PM7_Electronigativity_ev	5.722
PM7_Back_Donation_Energy_ev	-1.26825
PM7_Electrophilicity_ev	3.2270139956633157
OPENEYE_Name	2,4-dioxopentanoic acid
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)/f/h8H
InChI_3D	1S/C5H6O4/c1-3(6)2-4(7)5(8)9/h2H2,1H3,(H,8,9)
AuxInfo	1/1/N:4,5,3,1,2,8,6,7,9/E:(8,9)/F:4,5,3,1,2,8,6,9,7/rA:15nCCCCCOOOOHHHHHH/rB:s1;;s3;s1s3;d1;d2;d3;s2;s4;s4;s4;s5;s5;s9;/rC:;-.5,-.866,0;-1,1.7321,0;-2,1.7321,0;-.5,.866,0;1,0,0;-1.5,-.866,0;-.5,2.5981,0;0,-1.7321,0;-2,2.2321,0;-2,1.2321,0;-2.5,1.7321,0;-.067,1.116,0;-.933,.616,0;-.25,-2.1651,0;
Duplicates	ChEBI2424_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2424_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2424_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2424_t0.sdf