CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17308 (6297)

Formula C₆H₁₀O₃

MW 130.14

InChIKey XNIHZNNZJHYHLC-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 4

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 0.31

logP 0.8303

PSA 54.37

MR 32.9278

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.54183

PM7_Total_Energy_ev -1758.25352

PM7_Electronic_Energy_ev -7642.32683

PM7_Dipole_Debye 1.30083

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.512

PM7_LUMO_Energy_ev -0.78

PM7_COSMO_Area_square_ang 173.57

PM7_COSMO_Volue_cubic_ang 165.38

PM7_Electron_Affinity_ev 0.78

PM7_Ionization_Energy_ev 10.512

PM7_Energy_Gap_ev 9.732

PM7_Global_Hardness_ev 4.866

PM7_Global_Softness_ev 0.20550760378133992

PM7_Chemical_Potential_ev -5.646

PM7_Electronigativity_ev 5.646

PM7_Back_Donation_Energy_ev -1.2165

PM7_Electrophilicity_ev 3.2755154130702837

OPENEYE_Name 2-oxohexanoic acid

SMILES C(=O)(C(=O)O)CCCC

Canonical_SMILES CCCCC(=O)C(=O)O

InChI 1/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/f/h8H

InChI_3D 1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)

AuxInfo 1/1/N:3,5,6,4,1,2,7,8,9/E:(8,9)/F:3,5,6,4,1,2,7,9,8/rA:19nCCCCCCOOOHHHHHHHHHH/rB:s1;;s1;s3;s4s5;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s9;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;-.25,-2.1651,0;

Duplicates ChEBI17308

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17308.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17308.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17308.sdf

Formula	C₆H₁₀O₃
MW	130.14
InChIKey	XNIHZNNZJHYHLC-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	4
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	0.31
logP	0.8303
PSA	54.37
MR	32.9278
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.54183
PM7_Total_Energy_ev	-1758.25352
PM7_Electronic_Energy_ev	-7642.32683
PM7_Dipole_Debye	1.30083
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.512
PM7_LUMO_Energy_ev	-0.78
PM7_COSMO_Area_square_ang	173.57
PM7_COSMO_Volue_cubic_ang	165.38
PM7_Electron_Affinity_ev	0.78
PM7_Ionization_Energy_ev	10.512
PM7_Energy_Gap_ev	9.732
PM7_Global_Hardness_ev	4.866
PM7_Global_Softness_ev	0.20550760378133992
PM7_Chemical_Potential_ev	-5.646
PM7_Electronigativity_ev	5.646
PM7_Back_Donation_Energy_ev	-1.2165
PM7_Electrophilicity_ev	3.2755154130702837
OPENEYE_Name	2-oxohexanoic acid
SMILES	C(=O)(C(=O)O)CCCC
Canonical_SMILES	CCCCC(=O)C(=O)O
InChI	1/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)
AuxInfo	1/1/N:3,5,6,4,1,2,7,8,9/E:(8,9)/F:3,5,6,4,1,2,7,9,8/rA:19nCCCCCCOOOHHHHHHHHHH/rB:s1;;s1;s3;s4s5;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s9;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;-.25,-2.1651,0;
Duplicates	ChEBI17308
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17308.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17308.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17308.sdf