CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195514 (108575)

Formula C₈H₁₄O

MW 126.2

InChIKey RIFKADJTWUGDOV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 2.1557

PSA 17.07

MR 38.656

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.88878

PM7_Total_Energy_ev -1467.6893

PM7_Electronic_Energy_ev -7896.18335

PM7_Dipole_Debye 3.14288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.828

PM7_LUMO_Energy_ev 0.926

PM7_COSMO_Area_square_ang 169.24

PM7_COSMO_Volue_cubic_ang 176.61

PM7_Electron_Affinity_ev -0.926

PM7_Ionization_Energy_ev 9.828

PM7_Energy_Gap_ev 10.754

PM7_Global_Hardness_ev 5.377

PM7_Global_Softness_ev 0.1859773107680863

PM7_Chemical_Potential_ev -4.451

PM7_Electronigativity_ev 4.451

PM7_Back_Donation_Energy_ev -1.34425

PM7_Electrophilicity_ev 1.8422355402640878

OPENEYE_Name 1-cyclohexylethanone

SMILES C(=O)(C1CCCCC1)C

Canonical_SMILES CC(=O)C1CCCCC1

InChI 1/C8H14O/c1-7(9)8-5-3-2-4-6-8/h8H,2-6H2,1H3

InChI_3D 1S/C8H14O/c1-7(9)8-5-3-2-4-6-8/h8H,2-6H2,1H3

AuxInfo 1/0/N:8,2,3,4,5,6,1,7,9/E:(3,4)(5,6)/rA:23nCCCCCCCCOHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s1;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;/rC:-1.1275,3.3488,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.7873,4.2891,0;-2.112,3.1732,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.3172,4.119,0;-1.2575,4.4592,0;-.6173,4.7593,0;

Duplicates ChEBI195514

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195514.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195514.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195514.sdf

Formula	C₈H₁₄O
MW	126.2
InChIKey	RIFKADJTWUGDOV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	2.1557
PSA	17.07
MR	38.656
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.88878
PM7_Total_Energy_ev	-1467.6893
PM7_Electronic_Energy_ev	-7896.18335
PM7_Dipole_Debye	3.14288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.828
PM7_LUMO_Energy_ev	0.926
PM7_COSMO_Area_square_ang	169.24
PM7_COSMO_Volue_cubic_ang	176.61
PM7_Electron_Affinity_ev	-0.926
PM7_Ionization_Energy_ev	9.828
PM7_Energy_Gap_ev	10.754
PM7_Global_Hardness_ev	5.377
PM7_Global_Softness_ev	0.1859773107680863
PM7_Chemical_Potential_ev	-4.451
PM7_Electronigativity_ev	4.451
PM7_Back_Donation_Energy_ev	-1.34425
PM7_Electrophilicity_ev	1.8422355402640878
OPENEYE_Name	1-cyclohexylethanone
SMILES	C(=O)(C1CCCCC1)C
Canonical_SMILES	CC(=O)C1CCCCC1
InChI	1/C8H14O/c1-7(9)8-5-3-2-4-6-8/h8H,2-6H2,1H3
InChI_3D	1S/C8H14O/c1-7(9)8-5-3-2-4-6-8/h8H,2-6H2,1H3
AuxInfo	1/0/N:8,2,3,4,5,6,1,7,9/E:(3,4)(5,6)/rA:23nCCCCCCCCOHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s1;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;/rC:-1.1275,3.3488,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.7873,4.2891,0;-2.112,3.1732,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.3172,4.119,0;-1.2575,4.4592,0;-.6173,4.7593,0;
Duplicates	ChEBI195514
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195514.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195514.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195514.sdf