CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11641_t0 (4814)

Formula C₅H₅O₃

MW 113.09

InChIKey NOXRYJAWRSNUJD-RAPWXHNQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.36

logP 0.2162

PSA 54.37

MR 27.6468

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.25528

PM7_Total_Energy_ev -1568.68851

PM7_Electronic_Energy_ev -5854.33427

PM7_Dipole_Debye 9.08086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.626

PM7_LUMO_Energy_ev 3.842

PM7_COSMO_Area_square_ang 147.52

PM7_COSMO_Volue_cubic_ang 136.5

PM7_Electron_Affinity_ev -3.842

PM7_Ionization_Energy_ev 4.626

PM7_Energy_Gap_ev 8.468

PM7_Global_Hardness_ev 4.234

PM7_Global_Softness_ev 0.23618327822390175

PM7_Chemical_Potential_ev -0.392

PM7_Electronigativity_ev 0.392

PM7_Back_Donation_Energy_ev -1.0585

PM7_Electrophilicity_ev 0.01814643363249882

OPENEYE_Name 2-oxopent-4-enoate

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

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

InChI 1/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)/p-1/fC5H5O3/q-1

InChI_3D 1S/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)

AuxInfo 1/1/N:1,2,5,3,4,7,6,8/E:(7,8)/F:m/E:m/rA:13nCCCCCO-OOHHHHH/rB:d1;;s3;s2s3;s4;d3;d4;s1;s1;s2;s5;s5;/rC:;1,0,0;2,1.7321,0;3,1.7321,0;1.5,.866,0;3.5,2.5981,0;1.5,2.5981,0;3.5,.866,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;

Duplicates ChEBI11641_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11641_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11641_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11641_t0.sdf

Formula	C₅H₅O₃
MW	113.09
InChIKey	NOXRYJAWRSNUJD-RAPWXHNQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.36
logP	0.2162
PSA	54.37
MR	27.6468
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.25528
PM7_Total_Energy_ev	-1568.68851
PM7_Electronic_Energy_ev	-5854.33427
PM7_Dipole_Debye	9.08086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.626
PM7_LUMO_Energy_ev	3.842
PM7_COSMO_Area_square_ang	147.52
PM7_COSMO_Volue_cubic_ang	136.5
PM7_Electron_Affinity_ev	-3.842
PM7_Ionization_Energy_ev	4.626
PM7_Energy_Gap_ev	8.468
PM7_Global_Hardness_ev	4.234
PM7_Global_Softness_ev	0.23618327822390175
PM7_Chemical_Potential_ev	-0.392
PM7_Electronigativity_ev	0.392
PM7_Back_Donation_Energy_ev	-1.0585
PM7_Electrophilicity_ev	0.01814643363249882
OPENEYE_Name	2-oxopent-4-enoate
SMILES	C=CCC(=O)C(=O)[O-]
Canonical_SMILES	OC(=O)C(=O)CC=C
InChI	1/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)/p-1/fC5H5O3/q-1
InChI_3D	1S/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)
AuxInfo	1/1/N:1,2,5,3,4,7,6,8/E:(7,8)/F:m/E:m/rA:13nCCCCCO-OOHHHHH/rB:d1;;s3;s2s3;s4;d3;d4;s1;s1;s2;s5;s5;/rC:;1,0,0;2,1.7321,0;3,1.7321,0;1.5,.866,0;3.5,2.5981,0;1.5,2.5981,0;3.5,.866,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;
Duplicates	ChEBI11641_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11641_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11641_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/ChEBI11641_t0.sdf