CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32346 (10253)

Formula C₁₂H₂₀O₂

MW 196.29

InChIKey ZKKBZSOYCMSYRW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 3.2186

PSA 26.3

MR 58.533

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.6782

PM7_Total_Energy_ev -2335.77836

PM7_Electronic_Energy_ev -15327.08221

PM7_Dipole_Debye 2.2448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev 1.235

PM7_COSMO_Area_square_ang 242.45

PM7_COSMO_Volue_cubic_ang 269.84

PM7_Electron_Affinity_ev -1.235

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 10.181

PM7_Global_Hardness_ev 5.0905

PM7_Global_Softness_ev 0.19644435713584127

PM7_Chemical_Potential_ev -3.8555

PM7_Electronigativity_ev 3.8555

PM7_Back_Donation_Energy_ev -1.272625

PM7_Electrophilicity_ev 1.4600609223062568

OPENEYE_Name (4-isopropylidene-1-methyl-cyclohexyl) acetate

SMILES C1(=C(C)C)CCC(CC1)(C)OC(=O)C

Canonical_SMILES CC(=O)OC1(C)CCC(=C(C)C)CC1

InChI 1/C12H20O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h5-8H2,1-4H3

InChI_3D 1S/C12H20O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h5-8H2,1-4H3

AuxInfo 1/0/N:9,10,11,12,4,5,6,7,2,3,1,8,13,14/E:(1,2)(5,6)(7,8)/rA:34nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s1;s4;s5;s6s7;s2;s2;s3;s8;d3;s3s8;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;0,-1,0;.7873,4.2891,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,-1.5,0;-.866,-1.5,0;1.4316,5.0539,0;-1.1275,3.3488,0;-.1971,4.4647,0;1.1275,3.3488,0;-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;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-.616,-1.933,0;-1.116,-1.067,0;-1.299,-1.75,0;1.0492,5.3761,0;1.814,4.7318,0;1.7538,5.4363,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;

Duplicates ChEBI32346

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32346.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32346.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32346.sdf

Formula	C₁₂H₂₀O₂
MW	196.29
InChIKey	ZKKBZSOYCMSYRW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	3.2186
PSA	26.3
MR	58.533
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.6782
PM7_Total_Energy_ev	-2335.77836
PM7_Electronic_Energy_ev	-15327.08221
PM7_Dipole_Debye	2.2448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	1.235
PM7_COSMO_Area_square_ang	242.45
PM7_COSMO_Volue_cubic_ang	269.84
PM7_Electron_Affinity_ev	-1.235
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	10.181
PM7_Global_Hardness_ev	5.0905
PM7_Global_Softness_ev	0.19644435713584127
PM7_Chemical_Potential_ev	-3.8555
PM7_Electronigativity_ev	3.8555
PM7_Back_Donation_Energy_ev	-1.272625
PM7_Electrophilicity_ev	1.4600609223062568
OPENEYE_Name	(4-isopropylidene-1-methyl-cyclohexyl) acetate
SMILES	C1(=C(C)C)CCC(CC1)(C)OC(=O)C
Canonical_SMILES	CC(=O)OC1(C)CCC(=C(C)C)CC1
InChI	1/C12H20O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h5-8H2,1-4H3
InChI_3D	1S/C12H20O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h5-8H2,1-4H3
AuxInfo	1/0/N:9,10,11,12,4,5,6,7,2,3,1,8,13,14/E:(1,2)(5,6)(7,8)/rA:34nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s1;s4;s5;s6s7;s2;s2;s3;s8;d3;s3s8;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;0,-1,0;.7873,4.2891,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,-1.5,0;-.866,-1.5,0;1.4316,5.0539,0;-1.1275,3.3488,0;-.1971,4.4647,0;1.1275,3.3488,0;-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;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-.616,-1.933,0;-1.116,-1.067,0;-1.299,-1.75,0;1.0492,5.3761,0;1.814,4.7318,0;1.7538,5.4363,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;
Duplicates	ChEBI32346
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32346.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32346.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32346.sdf