CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183275_s0 (98099)

Formula C₁₃H₂₂O₂

MW 210.32

InChIKey DABQKEQFLJIRHU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

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 3.9

logP 3.3205

PSA 26.3

MR 63.042

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.64308

PM7_Total_Energy_ev -2485.38984

PM7_Electronic_Energy_ev -16967.64294

PM7_Dipole_Debye 2.23419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.434

PM7_LUMO_Energy_ev 0.007

PM7_COSMO_Area_square_ang 264.52

PM7_COSMO_Volue_cubic_ang 296.58

PM7_Electron_Affinity_ev -0.007

PM7_Ionization_Energy_ev 10.434

PM7_Energy_Gap_ev 10.441

PM7_Global_Hardness_ev 5.2205

PM7_Global_Softness_ev 0.19155253328225266

PM7_Chemical_Potential_ev -5.2135

PM7_Electronigativity_ev 5.2135

PM7_Back_Donation_Energy_ev -1.305125

PM7_Electrophilicity_ev 2.6032546930370652

OPENEYE_Name [(1~{R},5~{R})-3,3,5-trimethylcyclohexyl] 2-methylprop-2-enoate

SMILES C=C(C(=O)OC1CC(CC(C1)(C)C)C)C

Canonical_SMILES C[C@H]1C[C@@H](OC(=O)C(=C)C)CC(C1)(C)C

InChI 1/C13H22O2/c1-9(2)12(14)15-11-6-10(3)7-13(4,5)8-11/h10-11H,1,6-8H2,2-5H3

InChI_3D 1S/C13H22O2/c1-9(2)12(14)15-11-6-10(3)7-13(4,5)8-11/h10-11H,1,6-8H2,2-5H3/t10-,11+/m0/s1

AuxInfo 1/0/N:1,10,11,12,13,4,5,6,2,7,8,3,9,14,15/E:(4,5)/rA:37cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s4s5;s4s6;s5s6;s2;s7;s9;s9;d3;s3s8;s1;s1;s4;s4;s5;s5;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:4.8603,-.5609,0;4.2182,.2057,0;3.2333,.0331,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;4.5612,1.1451,0;-1.4629,-1.1481,0;-1.1275,3.3488,0;1.1275,3.3488,0;2.8903,-.9063,0;2.5912,.7997,0;5.3528,-.4746,0;4.6888,-1.0306,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;1.0376,.0273,0;5.0308,.9736,0;4.0915,1.3166,0;4.7326,1.6148,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-1.933,-.978,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.4497,3.7312,0;1.5099,3.0266,0;

Duplicates ChEBI183275_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183275_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183275_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183275_s0.sdf

Formula	C₁₃H₂₂O₂
MW	210.32
InChIKey	DABQKEQFLJIRHU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
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	3.9
logP	3.3205
PSA	26.3
MR	63.042
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.64308
PM7_Total_Energy_ev	-2485.38984
PM7_Electronic_Energy_ev	-16967.64294
PM7_Dipole_Debye	2.23419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.434
PM7_LUMO_Energy_ev	0.007
PM7_COSMO_Area_square_ang	264.52
PM7_COSMO_Volue_cubic_ang	296.58
PM7_Electron_Affinity_ev	-0.007
PM7_Ionization_Energy_ev	10.434
PM7_Energy_Gap_ev	10.441
PM7_Global_Hardness_ev	5.2205
PM7_Global_Softness_ev	0.19155253328225266
PM7_Chemical_Potential_ev	-5.2135
PM7_Electronigativity_ev	5.2135
PM7_Back_Donation_Energy_ev	-1.305125
PM7_Electrophilicity_ev	2.6032546930370652
OPENEYE_Name	[(1~{R},5~{R})-3,3,5-trimethylcyclohexyl] 2-methylprop-2-enoate
SMILES	C=C(C(=O)OC1CC(CC(C1)(C)C)C)C
Canonical_SMILES	C[C@H]1C[C@@H](OC(=O)C(=C)C)CC(C1)(C)C
InChI	1/C13H22O2/c1-9(2)12(14)15-11-6-10(3)7-13(4,5)8-11/h10-11H,1,6-8H2,2-5H3
InChI_3D	1S/C13H22O2/c1-9(2)12(14)15-11-6-10(3)7-13(4,5)8-11/h10-11H,1,6-8H2,2-5H3/t10-,11+/m0/s1
AuxInfo	1/0/N:1,10,11,12,13,4,5,6,2,7,8,3,9,14,15/E:(4,5)/rA:37cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s4s5;s4s6;s5s6;s2;s7;s9;s9;d3;s3s8;s1;s1;s4;s4;s5;s5;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:4.8603,-.5609,0;4.2182,.2057,0;3.2333,.0331,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;4.5612,1.1451,0;-1.4629,-1.1481,0;-1.1275,3.3488,0;1.1275,3.3488,0;2.8903,-.9063,0;2.5912,.7997,0;5.3528,-.4746,0;4.6888,-1.0306,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.36,.5838,0;1.0376,.0273,0;5.0308,.9736,0;4.0915,1.3166,0;4.7326,1.6148,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-1.933,-.978,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.4497,3.7312,0;1.5099,3.0266,0;
Duplicates	ChEBI183275_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183275_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183275_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183275_s0.sdf