CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195392 (108494)

Formula C₇H₁₂O

MW 112.17

InChIKey VGVHNLRUAMRIEW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 0

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 1.34

logP 1.7656

PSA 17.07

MR 33.849

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.13216

PM7_Total_Energy_ev -1317.8839

PM7_Electronic_Energy_ev -6460.20979

PM7_Dipole_Debye 3.59763

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.923

PM7_LUMO_Energy_ev 0.835

PM7_COSMO_Area_square_ang 156.72

PM7_COSMO_Volue_cubic_ang 155.93

PM7_Electron_Affinity_ev -0.835

PM7_Ionization_Energy_ev 9.923

PM7_Energy_Gap_ev 10.758

PM7_Global_Hardness_ev 5.379

PM7_Global_Softness_ev 0.18590816136828406

PM7_Chemical_Potential_ev -4.544

PM7_Electronigativity_ev 4.544

PM7_Back_Donation_Energy_ev -1.34475

PM7_Electrophilicity_ev 1.919309908905001

OPENEYE_Name 4-methylcyclohexanone

SMILES C1(=O)CCC(CC1)C

Canonical_SMILES CC1CCC(=O)CC1

InChI 1/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3

InChI_3D 1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3

AuxInfo 1/0/N:7,4,5,2,3,6,1,8/E:(2,3)(4,5)/rA:20nCCCCCCCOHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;0,-1,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;

Duplicates ChEBI195392

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195392.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195392.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195392.sdf

Formula	C₇H₁₂O
MW	112.17
InChIKey	VGVHNLRUAMRIEW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	0
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	1.34
logP	1.7656
PSA	17.07
MR	33.849
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.13216
PM7_Total_Energy_ev	-1317.8839
PM7_Electronic_Energy_ev	-6460.20979
PM7_Dipole_Debye	3.59763
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.923
PM7_LUMO_Energy_ev	0.835
PM7_COSMO_Area_square_ang	156.72
PM7_COSMO_Volue_cubic_ang	155.93
PM7_Electron_Affinity_ev	-0.835
PM7_Ionization_Energy_ev	9.923
PM7_Energy_Gap_ev	10.758
PM7_Global_Hardness_ev	5.379
PM7_Global_Softness_ev	0.18590816136828406
PM7_Chemical_Potential_ev	-4.544
PM7_Electronigativity_ev	4.544
PM7_Back_Donation_Energy_ev	-1.34475
PM7_Electrophilicity_ev	1.919309908905001
OPENEYE_Name	4-methylcyclohexanone
SMILES	C1(=O)CCC(CC1)C
Canonical_SMILES	CC1CCC(=O)CC1
InChI	1/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3
InChI_3D	1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3
AuxInfo	1/0/N:7,4,5,2,3,6,1,8/E:(2,3)(4,5)/rA:20nCCCCCCCOHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;0,-1,0;-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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;
Duplicates	ChEBI195392
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195392.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195392.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195392.sdf