CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32327 (10249)

Formula C₁₂H₂₀O₂

MW 196.29

InChIKey URVNHQCLMBMWIW-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 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 2.96

logP 3.0745

PSA 26.3

MR 58.533

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.75293

PM7_Total_Energy_ev -2335.51891

PM7_Electronic_Energy_ev -15412.01634

PM7_Dipole_Debye 1.6936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.712

PM7_LUMO_Energy_ev 1.212

PM7_COSMO_Area_square_ang 243.08

PM7_COSMO_Volue_cubic_ang 271.73

PM7_Electron_Affinity_ev -1.212

PM7_Ionization_Energy_ev 9.712

PM7_Energy_Gap_ev 10.924

PM7_Global_Hardness_ev 5.462

PM7_Global_Softness_ev 0.1830831197363603

PM7_Chemical_Potential_ev -4.25

PM7_Electronigativity_ev 4.25

PM7_Back_Donation_Energy_ev -1.3655

PM7_Electrophilicity_ev 1.653469425119004

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

SMILES C=C(C1CCC(CC1)(C)OC(=O)C)C

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

InChI 1/C12H20O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h11H,1,5-8H2,2-4H3

InChI_3D 1S/C12H20O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h11H,1,5-8H2,2-4H3/t11-,12+

AuxInfo 1/0/N:1,10,11,12,4,5,6,7,2,3,8,9,13,14/E:(5,6)(7,8)/rA:34nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s4;s5;s2s4s5;s6s7;s2;s3;s9;d3;s3s9;s1;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:2.1086,-1.169,0;1.1236,-1.3417,0;.7873,4.2891,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.7807,-2.281,0;1.4316,5.0539,0;-1.1275,3.3488,0;-.1971,4.4647,0;1.1275,3.3488,0;2.4296,-1.5523,0;2.28,-.6993,0;-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;-.321,-.3833,0;.311,-2.1096,0;1.2503,-2.4525,0;.6092,-2.7507,0;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 ChEBI32327

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32327.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32327.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32327.sdf

Formula	C₁₂H₂₀O₂
MW	196.29
InChIKey	URVNHQCLMBMWIW-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	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	2.96
logP	3.0745
PSA	26.3
MR	58.533
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.75293
PM7_Total_Energy_ev	-2335.51891
PM7_Electronic_Energy_ev	-15412.01634
PM7_Dipole_Debye	1.6936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.712
PM7_LUMO_Energy_ev	1.212
PM7_COSMO_Area_square_ang	243.08
PM7_COSMO_Volue_cubic_ang	271.73
PM7_Electron_Affinity_ev	-1.212
PM7_Ionization_Energy_ev	9.712
PM7_Energy_Gap_ev	10.924
PM7_Global_Hardness_ev	5.462
PM7_Global_Softness_ev	0.1830831197363603
PM7_Chemical_Potential_ev	-4.25
PM7_Electronigativity_ev	4.25
PM7_Back_Donation_Energy_ev	-1.3655
PM7_Electrophilicity_ev	1.653469425119004
OPENEYE_Name	(4-isopropenyl-1-methyl-cyclohexyl) acetate
SMILES	C=C(C1CCC(CC1)(C)OC(=O)C)C
Canonical_SMILES	CC(=O)O[C@]1(C)CC[C@@H](CC1)C(=C)C
InChI	1/C12H20O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h11H,1,5-8H2,2-4H3
InChI_3D	1S/C12H20O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h11H,1,5-8H2,2-4H3/t11-,12+
AuxInfo	1/0/N:1,10,11,12,4,5,6,7,2,3,8,9,13,14/E:(5,6)(7,8)/rA:34nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s4;s5;s2s4s5;s6s7;s2;s3;s9;d3;s3s9;s1;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:2.1086,-1.169,0;1.1236,-1.3417,0;.7873,4.2891,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.7807,-2.281,0;1.4316,5.0539,0;-1.1275,3.3488,0;-.1971,4.4647,0;1.1275,3.3488,0;2.4296,-1.5523,0;2.28,-.6993,0;-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;-.321,-.3833,0;.311,-2.1096,0;1.2503,-2.4525,0;.6092,-2.7507,0;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	ChEBI32327
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32327.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32327.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32327.sdf