CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179949 (95870)

Formula C₈H₁₆O₂

MW 144.21

InChIKey VGFJNJIGFHOBEJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 1.5182

PSA 37.3

MR 41.9318

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.31262

PM7_Total_Energy_ev -1789.96333

PM7_Electronic_Energy_ev -9161.04496

PM7_Dipole_Debye 2.63284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.983

PM7_LUMO_Energy_ev 0.792

PM7_COSMO_Area_square_ang 206.45

PM7_COSMO_Volue_cubic_ang 203.61

PM7_Electron_Affinity_ev -0.792

PM7_Ionization_Energy_ev 9.983

PM7_Energy_Gap_ev 10.775

PM7_Global_Hardness_ev 5.3875

PM7_Global_Softness_ev 0.18561484918793503

PM7_Chemical_Potential_ev -4.5955

PM7_Electronigativity_ev 4.5955

PM7_Back_Donation_Energy_ev -1.346875

PM7_Electrophilicity_ev 1.9599647563805105

OPENEYE_Name 1-hydroxyoctan-3-one

SMILES C(=O)(CCCCC)CCO

Canonical_SMILES CCCCCC(=O)CCO

InChI 1/C8H16O2/c1-2-3-4-5-8(10)6-7-9/h9H,2-7H2,1H3

InChI_3D 1S/C8H16O2/c1-2-3-4-5-8(10)6-7-9/h9H,2-7H2,1H3

AuxInfo 1/0/N:2,5,7,6,3,4,8,1,10,9/rA:26nCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s3;s5s6;s4;d1;s8;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-.5,.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-1,1.7321,0;1,0,0;-1.5,2.5981,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,1.4821,0;-.567,1.9821,0;-2,2.5981,0;

Duplicates ChEBI179949

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179949.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179949.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179949.sdf

Formula	C₈H₁₆O₂
MW	144.21
InChIKey	VGFJNJIGFHOBEJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	1.5182
PSA	37.3
MR	41.9318
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.31262
PM7_Total_Energy_ev	-1789.96333
PM7_Electronic_Energy_ev	-9161.04496
PM7_Dipole_Debye	2.63284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.983
PM7_LUMO_Energy_ev	0.792
PM7_COSMO_Area_square_ang	206.45
PM7_COSMO_Volue_cubic_ang	203.61
PM7_Electron_Affinity_ev	-0.792
PM7_Ionization_Energy_ev	9.983
PM7_Energy_Gap_ev	10.775
PM7_Global_Hardness_ev	5.3875
PM7_Global_Softness_ev	0.18561484918793503
PM7_Chemical_Potential_ev	-4.5955
PM7_Electronigativity_ev	4.5955
PM7_Back_Donation_Energy_ev	-1.346875
PM7_Electrophilicity_ev	1.9599647563805105
OPENEYE_Name	1-hydroxyoctan-3-one
SMILES	C(=O)(CCCCC)CCO
Canonical_SMILES	CCCCCC(=O)CCO
InChI	1/C8H16O2/c1-2-3-4-5-8(10)6-7-9/h9H,2-7H2,1H3
InChI_3D	1S/C8H16O2/c1-2-3-4-5-8(10)6-7-9/h9H,2-7H2,1H3
AuxInfo	1/0/N:2,5,7,6,3,4,8,1,10,9/rA:26nCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s3;s5s6;s4;d1;s8;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-.5,.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-1,1.7321,0;1,0,0;-1.5,2.5981,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,1.4821,0;-.567,1.9821,0;-2,2.5981,0;
Duplicates	ChEBI179949
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179949.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179949.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179949.sdf