CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32320_s0 (10244)

Formula C₁₂H₂₀O₂

MW 196.29

InChIKey IGODOXYLBBXFDW-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 3

Unbranched_Chain 1

Chiral_Centers 1

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 2.31

logP 3.0745

PSA 26.3

MR 58.533

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.05088

PM7_Total_Energy_ev -2335.66907

PM7_Electronic_Energy_ev -15278.43306

PM7_Dipole_Debye 2.25389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.206

PM7_LUMO_Energy_ev 1.229

PM7_COSMO_Area_square_ang 243.64

PM7_COSMO_Volue_cubic_ang 269.36

PM7_Electron_Affinity_ev -1.229

PM7_Ionization_Energy_ev 9.206

PM7_Energy_Gap_ev 10.435

PM7_Global_Hardness_ev 5.2175

PM7_Global_Softness_ev 0.19166267369429804

PM7_Chemical_Potential_ev -3.9885

PM7_Electronigativity_ev 3.9885

PM7_Back_Donation_Energy_ev -1.304375

PM7_Electrophilicity_ev 1.5244975802587446

OPENEYE_Name [1-methyl-1-[(1~{R})-4-methylcyclohex-3-en-1-yl]ethyl] acetate

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

Canonical_SMILES CC(=O)OC([C@@H]1CCC(=CC1)C)(C)C

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

InChI_3D 1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3/t11-/m0/s1

AuxInfo 1/0/N:8,9,10,11,1,5,4,6,2,3,7,12,13,14/E:(3,4)/rA:34cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s5;s4s6;s2;s3;;;s7s10s11;d3;s3s12;s1;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:-.8675,.4975,0;;-2.8327,3.0446,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-3.5974,2.4003,0;-.3627,3.9931,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-3.0082,4.0291,0;-1.8923,2.7045,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-3.9196,2.7827,0;-3.2753,2.018,0;-3.9798,2.0782,0;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;

Duplicates ChEBI32320_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32320_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32320_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32320_s0.sdf

Formula	C₁₂H₂₀O₂
MW	196.29
InChIKey	IGODOXYLBBXFDW-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	3
Unbranched_Chain	1
Chiral_Centers	1
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	2.31
logP	3.0745
PSA	26.3
MR	58.533
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.05088
PM7_Total_Energy_ev	-2335.66907
PM7_Electronic_Energy_ev	-15278.43306
PM7_Dipole_Debye	2.25389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.206
PM7_LUMO_Energy_ev	1.229
PM7_COSMO_Area_square_ang	243.64
PM7_COSMO_Volue_cubic_ang	269.36
PM7_Electron_Affinity_ev	-1.229
PM7_Ionization_Energy_ev	9.206
PM7_Energy_Gap_ev	10.435
PM7_Global_Hardness_ev	5.2175
PM7_Global_Softness_ev	0.19166267369429804
PM7_Chemical_Potential_ev	-3.9885
PM7_Electronigativity_ev	3.9885
PM7_Back_Donation_Energy_ev	-1.304375
PM7_Electrophilicity_ev	1.5244975802587446
OPENEYE_Name	[1-methyl-1-[(1~{R})-4-methylcyclohex-3-en-1-yl]ethyl] acetate
SMILES	C1=C(CCC(C1)C(C)(C)OC(=O)C)C
Canonical_SMILES	CC(=O)OC([C@@H]1CCC(=CC1)C)(C)C
InChI	1/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3
InChI_3D	1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3/t11-/m0/s1
AuxInfo	1/0/N:8,9,10,11,1,5,4,6,2,3,7,12,13,14/E:(3,4)/rA:34cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s5;s4s6;s2;s3;;;s7s10s11;d3;s3s12;s1;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:-.8675,.4975,0;;-2.8327,3.0446,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-3.5974,2.4003,0;-.3627,3.9931,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-3.0082,4.0291,0;-1.8923,2.7045,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-3.9196,2.7827,0;-3.2753,2.018,0;-3.9798,2.0782,0;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;
Duplicates	ChEBI32320_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32320_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32320_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32320_s0.sdf