CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33033 (10470)

Formula C₅H₈O₃

MW 116.12

InChIKey KDVFRMMRZOCFLS-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.18

logP 0.4402

PSA 54.37

MR 28.1208

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.54593

PM7_Total_Energy_ev -1608.29301

PM7_Electronic_Energy_ev -6475.81598

PM7_Dipole_Debye 1.32315

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.517

PM7_LUMO_Energy_ev -0.782

PM7_COSMO_Area_square_ang 153.26

PM7_COSMO_Volue_cubic_ang 142.96

PM7_Electron_Affinity_ev 0.782

PM7_Ionization_Energy_ev 10.517

PM7_Energy_Gap_ev 9.735

PM7_Global_Hardness_ev 4.8675

PM7_Global_Softness_ev 0.2054442732408834

PM7_Chemical_Potential_ev -5.6495

PM7_Electronigativity_ev 5.6495

PM7_Back_Donation_Energy_ev -1.216875

PM7_Electrophilicity_ev 3.278567051874679

OPENEYE_Name 2-oxopentanoic acid

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)/f/h7H

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

AuxInfo 1/1/N:3,5,4,1,2,6,7,8/E:(7,8)/F:3,5,4,1,2,6,8,7/rA:16nCCCCCOOOHHHHHHHH/rB:s1;;s1;s3s4;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s8;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-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;-.25,-2.1651,0;

Duplicates ChEBI33033

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33033.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33033.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33033.sdf

Formula	C₅H₈O₃
MW	116.12
InChIKey	KDVFRMMRZOCFLS-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.18
logP	0.4402
PSA	54.37
MR	28.1208
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.54593
PM7_Total_Energy_ev	-1608.29301
PM7_Electronic_Energy_ev	-6475.81598
PM7_Dipole_Debye	1.32315
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.517
PM7_LUMO_Energy_ev	-0.782
PM7_COSMO_Area_square_ang	153.26
PM7_COSMO_Volue_cubic_ang	142.96
PM7_Electron_Affinity_ev	0.782
PM7_Ionization_Energy_ev	10.517
PM7_Energy_Gap_ev	9.735
PM7_Global_Hardness_ev	4.8675
PM7_Global_Softness_ev	0.2054442732408834
PM7_Chemical_Potential_ev	-5.6495
PM7_Electronigativity_ev	5.6495
PM7_Back_Donation_Energy_ev	-1.216875
PM7_Electrophilicity_ev	3.278567051874679
OPENEYE_Name	2-oxopentanoic acid
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)/f/h7H
InChI_3D	1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
AuxInfo	1/1/N:3,5,4,1,2,6,7,8/E:(7,8)/F:3,5,4,1,2,6,8,7/rA:16nCCCCCOOOHHHHHHHH/rB:s1;;s1;s3s4;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s8;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-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;-.25,-2.1651,0;
Duplicates	ChEBI33033
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33033.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33033.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33033.sdf