CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35177 (11492)

Formula C₆H₉O₃

MW 129.14

InChIKey XNIHZNNZJHYHLC-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 5

Unbranched_Chain 4

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 1.02

logP 0.8303

PSA 54.37

MR 32.9278

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.98599

PM7_Total_Energy_ev -1746.50873

PM7_Electronic_Energy_ev -7408.87385

PM7_Dipole_Debye 12.70303

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.512

PM7_LUMO_Energy_ev 4.612

PM7_COSMO_Area_square_ang 171.33

PM7_COSMO_Volue_cubic_ang 163.64

PM7_Electron_Affinity_ev -4.612

PM7_Ionization_Energy_ev 4.512

PM7_Energy_Gap_ev 9.124

PM7_Global_Hardness_ev 4.562

PM7_Global_Softness_ev 0.21920210434020165

PM7_Chemical_Potential_ev 0.05

PM7_Electronigativity_ev -0.05

PM7_Back_Donation_Energy_ev -1.1405

PM7_Electrophilicity_ev 0.00027400263042525206

OPENEYE_Name 2-oxohexanoate

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)/p-1/fC6H9O3/q-1

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

AuxInfo 1/1/N:3,5,6,4,1,2,8,7,9/E:(8,9)/F:m/E:m/rA:18nCCCCCCO-OOHHHHHHHHH/rB:s1;;s1;s3;s4s5;s2;d1;d2;s3;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-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;

Duplicates ChEBI35177

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35177.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35177.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35177.sdf

Formula	C₆H₉O₃
MW	129.14
InChIKey	XNIHZNNZJHYHLC-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	5
Unbranched_Chain	4
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	1.02
logP	0.8303
PSA	54.37
MR	32.9278
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.98599
PM7_Total_Energy_ev	-1746.50873
PM7_Electronic_Energy_ev	-7408.87385
PM7_Dipole_Debye	12.70303
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.512
PM7_LUMO_Energy_ev	4.612
PM7_COSMO_Area_square_ang	171.33
PM7_COSMO_Volue_cubic_ang	163.64
PM7_Electron_Affinity_ev	-4.612
PM7_Ionization_Energy_ev	4.512
PM7_Energy_Gap_ev	9.124
PM7_Global_Hardness_ev	4.562
PM7_Global_Softness_ev	0.21920210434020165
PM7_Chemical_Potential_ev	0.05
PM7_Electronigativity_ev	-0.05
PM7_Back_Donation_Energy_ev	-1.1405
PM7_Electrophilicity_ev	0.00027400263042525206
OPENEYE_Name	2-oxohexanoate
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)/p-1/fC6H9O3/q-1
InChI_3D	1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)
AuxInfo	1/1/N:3,5,6,4,1,2,8,7,9/E:(8,9)/F:m/E:m/rA:18nCCCCCCO-OOHHHHHHHHH/rB:s1;;s1;s3;s4s5;s2;d1;d2;s3;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-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;
Duplicates	ChEBI35177
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35177.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35177.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35177.sdf