CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17865 (6685)

Formula C₆H₉O₃

MW 129.14

InChIKey BKAJNAXTPSGJCU-DUKHXRGCNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 1

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 0.78

logP 0.6862

PSA 54.37

MR 32.9278

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.39146

PM7_Total_Energy_ev -1746.51816

PM7_Electronic_Energy_ev -7595.97179

PM7_Dipole_Debye 11.49096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.492

PM7_LUMO_Energy_ev 4.645

PM7_COSMO_Area_square_ang 166.97

PM7_COSMO_Volue_cubic_ang 163.75

PM7_Electron_Affinity_ev -4.645

PM7_Ionization_Energy_ev 4.492

PM7_Energy_Gap_ev 9.137

PM7_Global_Hardness_ev 4.5685

PM7_Global_Softness_ev 0.2188902265513845

PM7_Chemical_Potential_ev 0.0765

PM7_Electronigativity_ev -0.0765

PM7_Back_Donation_Energy_ev -1.142125

PM7_Electrophilicity_ev 0.0006405001641676699

OPENEYE_Name 4-methyl-2-oxo-pentanoate

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

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

InChI 1/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1/fC6H9O3/q-1

InChI_3D 1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)

AuxInfo 1/1/N:3,4,5,6,1,2,8,7,9/E:(1,2)(8,9)/F:m/E:m/rA:18nCCCCCCO-OOHHHHHHHHH/rB:s1;;;s1;s3s4s5;s2;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s6;/rC:;-.5,-.866,0;-.134,2.2321,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-.384,2.6651,0;.116,1.799,0;.299,2.4821,0;-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;

Duplicates ChEBI17865

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17865.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17865.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17865.sdf

Formula	C₆H₉O₃
MW	129.14
InChIKey	BKAJNAXTPSGJCU-DUKHXRGCNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	1
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	0.78
logP	0.6862
PSA	54.37
MR	32.9278
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.39146
PM7_Total_Energy_ev	-1746.51816
PM7_Electronic_Energy_ev	-7595.97179
PM7_Dipole_Debye	11.49096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.492
PM7_LUMO_Energy_ev	4.645
PM7_COSMO_Area_square_ang	166.97
PM7_COSMO_Volue_cubic_ang	163.75
PM7_Electron_Affinity_ev	-4.645
PM7_Ionization_Energy_ev	4.492
PM7_Energy_Gap_ev	9.137
PM7_Global_Hardness_ev	4.5685
PM7_Global_Softness_ev	0.2188902265513845
PM7_Chemical_Potential_ev	0.0765
PM7_Electronigativity_ev	-0.0765
PM7_Back_Donation_Energy_ev	-1.142125
PM7_Electrophilicity_ev	0.0006405001641676699
OPENEYE_Name	4-methyl-2-oxo-pentanoate
SMILES	C(=O)(C(=O)[O-])CC(C)C
Canonical_SMILES	CC(CC(=O)C(=O)O)C
InChI	1/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1/fC6H9O3/q-1
InChI_3D	1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
AuxInfo	1/1/N:3,4,5,6,1,2,8,7,9/E:(1,2)(8,9)/F:m/E:m/rA:18nCCCCCCO-OOHHHHHHHHH/rB:s1;;;s1;s3s4s5;s2;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s6;/rC:;-.5,-.866,0;-.134,2.2321,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-.384,2.6651,0;.116,1.799,0;.299,2.4821,0;-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;
Duplicates	ChEBI17865
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17865.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17865.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17865.sdf