CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28644 (8322)

Formula C₅H₇O₃

MW 115.11

InChIKey KDVFRMMRZOCFLS-MRZGQMAONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 15

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 0.53

logP 0.4402

PSA 54.37

MR 28.1208

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.80676

PM7_Total_Energy_ev -1596.54024

PM7_Electronic_Energy_ev -6251.76738

PM7_Dipole_Debye 10.31605

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.492

PM7_LUMO_Energy_ev 4.632

PM7_COSMO_Area_square_ang 151.11

PM7_COSMO_Volue_cubic_ang 141.34

PM7_Electron_Affinity_ev -4.632

PM7_Ionization_Energy_ev 4.492

PM7_Energy_Gap_ev 9.124

PM7_Global_Hardness_ev 4.562

PM7_Global_Softness_ev 0.21920210434020165

PM7_Chemical_Potential_ev 0.07

PM7_Electronigativity_ev -0.07

PM7_Back_Donation_Energy_ev -1.1405

PM7_Electrophilicity_ev 0.000537045155633494

OPENEYE_Name 2-oxopentanoate

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

Canonical_SMILES CCCC(=O)C(=O)O

InChI 1/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1/fC5H7O3/q-1

InChI_3D 1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)

AuxInfo 1/1/N:3,5,4,1,2,7,6,8/E:(7,8)/F:m/E:m/rA:15nCCCCCO-OOHHHHHHH/rB:s1;;s1;s3s4;s2;d1;d2;s3;s3;s3;s4;s4;s5;s5;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;-1.433,1.4821,0;-.567,1.9821,0;

Duplicates ChEBI28644

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28644.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28644.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28644.sdf

Formula	C₅H₇O₃
MW	115.11
InChIKey	KDVFRMMRZOCFLS-MRZGQMAONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	15
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	0.53
logP	0.4402
PSA	54.37
MR	28.1208
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.80676
PM7_Total_Energy_ev	-1596.54024
PM7_Electronic_Energy_ev	-6251.76738
PM7_Dipole_Debye	10.31605
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.492
PM7_LUMO_Energy_ev	4.632
PM7_COSMO_Area_square_ang	151.11
PM7_COSMO_Volue_cubic_ang	141.34
PM7_Electron_Affinity_ev	-4.632
PM7_Ionization_Energy_ev	4.492
PM7_Energy_Gap_ev	9.124
PM7_Global_Hardness_ev	4.562
PM7_Global_Softness_ev	0.21920210434020165
PM7_Chemical_Potential_ev	0.07
PM7_Electronigativity_ev	-0.07
PM7_Back_Donation_Energy_ev	-1.1405
PM7_Electrophilicity_ev	0.000537045155633494
OPENEYE_Name	2-oxopentanoate
SMILES	C(=O)(C(=O)[O-])CCC
Canonical_SMILES	CCCC(=O)C(=O)O
InChI	1/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1/fC5H7O3/q-1
InChI_3D	1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
AuxInfo	1/1/N:3,5,4,1,2,7,6,8/E:(7,8)/F:m/E:m/rA:15nCCCCCO-OOHHHHHHH/rB:s1;;s1;s3s4;s2;d1;d2;s3;s3;s3;s4;s4;s5;s5;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;-1.433,1.4821,0;-.567,1.9821,0;
Duplicates	ChEBI28644
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28644.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28644.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28644.sdf