CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193332 (106685)

Formula C₁₂H₁₈O

MW 178.27

InChIKey TYUCDLXRFGFSBR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

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 2.31

logP 3.124

PSA 17.07

MR 56.676

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.66182

PM7_Total_Energy_ev -2011.82833

PM7_Electronic_Energy_ev -13039.84866

PM7_Dipole_Debye 3.12201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.859

PM7_LUMO_Energy_ev 0.715

PM7_COSMO_Area_square_ang 222.2

PM7_COSMO_Volue_cubic_ang 255.32

PM7_Electron_Affinity_ev -0.715

PM7_Ionization_Energy_ev 9.859

PM7_Energy_Gap_ev 10.574

PM7_Global_Hardness_ev 5.287

PM7_Global_Softness_ev 0.18914318138831096

PM7_Chemical_Potential_ev -4.572

PM7_Electronigativity_ev 4.572

PM7_Back_Donation_Energy_ev -1.32175

PM7_Electrophilicity_ev 1.9768473614526196

OPENEYE_Name (3~{S},4~{R})-3-isopropenyl-4-methyl-4-vinyl-cyclohexanone

SMILES C1(=O)CCC(C(C1)C(=C)C)(C=C)C

Canonical_SMILES C=C[C@@]1(C)CCC(=O)C[C@H]1C(=C)C

InChI 1/C12H18O/c1-5-12(4)7-6-10(13)8-11(12)9(2)3/h5,11H,1-2,6-8H2,3-4H3

InChI_3D 1S/C12H18O/c1-5-12(4)7-6-10(13)8-11(12)9(2)3/h5,11H,1-2,6-8H2,3-4H3/t11-,12-/m0/s1

AuxInfo 1/0/N:2,3,11,12,4,6,8,7,5,1,9,10,13/rA:31cCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s1;s1;s6;s5s7;s4s8s9;s5;s10;d1;s2;s2;s3;s3;s4;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;.7873,4.2891,0;2.9305,.2551,0;1.1275,3.3488,0;2.5903,1.1954,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.2346,1.9602,0;-1.1275,3.3488,0;0,-1,0;1.1095,4.6715,0;.2951,4.3769,0;3.4227,.1673,0;2.6083,-.1273,0;1.6197,3.261,0;-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;2.8522,2.2824,0;3.617,1.6381,0;3.5568,2.3426,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-.7451,3.6709,0;

Duplicates ChEBI193332

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193332.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193332.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193332.sdf

Formula	C₁₂H₁₈O
MW	178.27
InChIKey	TYUCDLXRFGFSBR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
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	2.31
logP	3.124
PSA	17.07
MR	56.676
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.66182
PM7_Total_Energy_ev	-2011.82833
PM7_Electronic_Energy_ev	-13039.84866
PM7_Dipole_Debye	3.12201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.859
PM7_LUMO_Energy_ev	0.715
PM7_COSMO_Area_square_ang	222.2
PM7_COSMO_Volue_cubic_ang	255.32
PM7_Electron_Affinity_ev	-0.715
PM7_Ionization_Energy_ev	9.859
PM7_Energy_Gap_ev	10.574
PM7_Global_Hardness_ev	5.287
PM7_Global_Softness_ev	0.18914318138831096
PM7_Chemical_Potential_ev	-4.572
PM7_Electronigativity_ev	4.572
PM7_Back_Donation_Energy_ev	-1.32175
PM7_Electrophilicity_ev	1.9768473614526196
OPENEYE_Name	(3~{S},4~{R})-3-isopropenyl-4-methyl-4-vinyl-cyclohexanone
SMILES	C1(=O)CCC(C(C1)C(=C)C)(C=C)C
Canonical_SMILES	C=C[C@@]1(C)CCC(=O)C[C@H]1C(=C)C
InChI	1/C12H18O/c1-5-12(4)7-6-10(13)8-11(12)9(2)3/h5,11H,1-2,6-8H2,3-4H3
InChI_3D	1S/C12H18O/c1-5-12(4)7-6-10(13)8-11(12)9(2)3/h5,11H,1-2,6-8H2,3-4H3/t11-,12-/m0/s1
AuxInfo	1/0/N:2,3,11,12,4,6,8,7,5,1,9,10,13/rA:31cCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s1;s1;s6;s5s7;s4s8s9;s5;s10;d1;s2;s2;s3;s3;s4;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;.7873,4.2891,0;2.9305,.2551,0;1.1275,3.3488,0;2.5903,1.1954,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.2346,1.9602,0;-1.1275,3.3488,0;0,-1,0;1.1095,4.6715,0;.2951,4.3769,0;3.4227,.1673,0;2.6083,-.1273,0;1.6197,3.261,0;-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;2.8522,2.2824,0;3.617,1.6381,0;3.5568,2.3426,0;-1.5099,3.0266,0;-1.4497,3.7312,0;-.7451,3.6709,0;
Duplicates	ChEBI193332
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193332.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193332.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193332.sdf