CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184320_s0 (99057)

Formula C₁₂H₂₀O₂

MW 196.29

InChIKey BFCBRSFYYLSTAA-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 -115.58786

PM7_Total_Energy_ev -2335.57652

PM7_Electronic_Energy_ev -15671.66316

PM7_Dipole_Debye 1.866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.22

PM7_LUMO_Energy_ev 1.289

PM7_COSMO_Area_square_ang 238.86

PM7_COSMO_Volue_cubic_ang 270.38

PM7_Electron_Affinity_ev -1.289

PM7_Ionization_Energy_ev 9.22

PM7_Energy_Gap_ev 10.509

PM7_Global_Hardness_ev 5.2545

PM7_Global_Softness_ev 0.1903130649919117

PM7_Chemical_Potential_ev -3.9655

PM7_Electronigativity_ev 3.9655

PM7_Back_Donation_Energy_ev -1.313625

PM7_Electrophilicity_ev 1.496354577029213

OPENEYE_Name [(1~{S})-1-isopropyl-4-methyl-cyclohex-3-en-1-yl] acetate

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

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

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

InChI_3D 1S/C12H20O2/c1-9(2)12(14-11(4)13)7-5-10(3)6-8-12/h5,9H,6-8H2,1-4H3/t12-/m1/s1

AuxInfo 1/0/N:10,11,8,9,1,5,4,6,12,2,3,7,13,14/E:(1,2)/rA:34cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s5;s4s6;s2;s3;;;s7s10s11;d3;s3s7;s1;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:-.8675,.4975,0;;2.112,3.1732,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;2.7563,3.938,0;.1205,3.4195,0;-1.2886,3.54,0;-.6443,2.7752,0;2.4521,2.2328,0;1.1275,3.3488,0;-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;.5,-1,0;0,-1.5,0;-.5,-1,0;2.3739,4.2601,0;3.1387,3.6158,0;3.0784,4.3203,0;-.2017,3.8019,0;.4426,3.0371,0;.5029,3.7416,0;-.9062,3.8621,0;-1.671,3.2178,0;-1.6107,3.9223,0;-1.0267,2.453,0;

Duplicates ChEBI184320_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184320_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184320_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184320_s0.sdf

Formula	C₁₂H₂₀O₂
MW	196.29
InChIKey	BFCBRSFYYLSTAA-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	-115.58786
PM7_Total_Energy_ev	-2335.57652
PM7_Electronic_Energy_ev	-15671.66316
PM7_Dipole_Debye	1.866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.22
PM7_LUMO_Energy_ev	1.289
PM7_COSMO_Area_square_ang	238.86
PM7_COSMO_Volue_cubic_ang	270.38
PM7_Electron_Affinity_ev	-1.289
PM7_Ionization_Energy_ev	9.22
PM7_Energy_Gap_ev	10.509
PM7_Global_Hardness_ev	5.2545
PM7_Global_Softness_ev	0.1903130649919117
PM7_Chemical_Potential_ev	-3.9655
PM7_Electronigativity_ev	3.9655
PM7_Back_Donation_Energy_ev	-1.313625
PM7_Electrophilicity_ev	1.496354577029213
OPENEYE_Name	[(1~{S})-1-isopropyl-4-methyl-cyclohex-3-en-1-yl] acetate
SMILES	C1=C(CCC(C1)(C(C)C)OC(=O)C)C
Canonical_SMILES	CC(=O)O[C@]1(CCC(=CC1)C)C(C)C
InChI	1/C12H20O2/c1-9(2)12(14-11(4)13)7-5-10(3)6-8-12/h5,9H,6-8H2,1-4H3
InChI_3D	1S/C12H20O2/c1-9(2)12(14-11(4)13)7-5-10(3)6-8-12/h5,9H,6-8H2,1-4H3/t12-/m1/s1
AuxInfo	1/0/N:10,11,8,9,1,5,4,6,12,2,3,7,13,14/E:(1,2)/rA:34cCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s5;s4s6;s2;s3;;;s7s10s11;d3;s3s7;s1;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:-.8675,.4975,0;;2.112,3.1732,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;2.7563,3.938,0;.1205,3.4195,0;-1.2886,3.54,0;-.6443,2.7752,0;2.4521,2.2328,0;1.1275,3.3488,0;-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;.5,-1,0;0,-1.5,0;-.5,-1,0;2.3739,4.2601,0;3.1387,3.6158,0;3.0784,4.3203,0;-.2017,3.8019,0;.4426,3.0371,0;.5029,3.7416,0;-.9062,3.8621,0;-1.671,3.2178,0;-1.6107,3.9223,0;-1.0267,2.453,0;
Duplicates	ChEBI184320_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184320_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184320_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184320_s0.sdf