CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18119_t0 (6834)

Formula C₈H₁₄O₃

MW 158.2

InChIKey KQWWVLVLVYYYDT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 1.3088

PSA 43.37

MR 42.055

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.1476

PM7_Total_Energy_ev -2058.32262

PM7_Electronic_Energy_ev -10421.89881

PM7_Dipole_Debye 3.84444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.325

PM7_LUMO_Energy_ev 0.427

PM7_COSMO_Area_square_ang 212.33

PM7_COSMO_Volue_cubic_ang 207

PM7_Electron_Affinity_ev -0.427

PM7_Ionization_Energy_ev 10.325

PM7_Energy_Gap_ev 10.752

PM7_Global_Hardness_ev 5.376

PM7_Global_Softness_ev 0.18601190476190477

PM7_Chemical_Potential_ev -4.949

PM7_Electronigativity_ev 4.949

PM7_Back_Donation_Energy_ev -1.344

PM7_Electrophilicity_ev 2.2779576822916665

OPENEYE_Name ethyl 3-oxohexanoate

SMILES C(=O)(CC(=O)OCC)CCC

Canonical_SMILES CCCC(=O)CC(=O)OCC

InChI 1/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3

InChI_3D 1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3

AuxInfo 1/0/N:3,4,7,8,6,5,1,2,9,10,11/rA:25nCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s3s6;s4;d1;d2;s2s8;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-1,-1.7321,0;-1.5,2.5981,0;-3,-3.4641,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-2.5,-2.5981,0;1,0,0;-.5,-2.5981,0;-2,-1.7321,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-.933,-.616,0;-.067,-1.116,0;-.067,1.116,0;-.933,.616,0;-1.433,1.4821,0;-.567,1.9821,0;-2.067,-2.8481,0;-2.933,-2.3481,0;

Duplicates ChEBI18119_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18119_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18119_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18119_t0.sdf

Formula	C₈H₁₄O₃
MW	158.2
InChIKey	KQWWVLVLVYYYDT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	1.3088
PSA	43.37
MR	42.055
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.1476
PM7_Total_Energy_ev	-2058.32262
PM7_Electronic_Energy_ev	-10421.89881
PM7_Dipole_Debye	3.84444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.325
PM7_LUMO_Energy_ev	0.427
PM7_COSMO_Area_square_ang	212.33
PM7_COSMO_Volue_cubic_ang	207
PM7_Electron_Affinity_ev	-0.427
PM7_Ionization_Energy_ev	10.325
PM7_Energy_Gap_ev	10.752
PM7_Global_Hardness_ev	5.376
PM7_Global_Softness_ev	0.18601190476190477
PM7_Chemical_Potential_ev	-4.949
PM7_Electronigativity_ev	4.949
PM7_Back_Donation_Energy_ev	-1.344
PM7_Electrophilicity_ev	2.2779576822916665
OPENEYE_Name	ethyl 3-oxohexanoate
SMILES	C(=O)(CC(=O)OCC)CCC
Canonical_SMILES	CCCC(=O)CC(=O)OCC
InChI	1/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3
InChI_3D	1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3
AuxInfo	1/0/N:3,4,7,8,6,5,1,2,9,10,11/rA:25nCCCCCCCCOOOHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s3s6;s4;d1;d2;s2s8;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-1,-1.7321,0;-1.5,2.5981,0;-3,-3.4641,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-2.5,-2.5981,0;1,0,0;-.5,-2.5981,0;-2,-1.7321,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-.933,-.616,0;-.067,-1.116,0;-.067,1.116,0;-.933,.616,0;-1.433,1.4821,0;-.567,1.9821,0;-2.067,-2.8481,0;-2.933,-2.3481,0;
Duplicates	ChEBI18119_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18119_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18119_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18119_t0.sdf