CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186640_s0 (101147)

Formula C₁₃H₁₈O₂

MW 206.28

InChIKey QDCUBAFTOOPBFR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 3

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 3.2

logP 2.8184

PSA 26.3

MR 61.535

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.14774

PM7_Total_Energy_ev -2430.96708

PM7_Electronic_Energy_ev -15690.55596

PM7_Dipole_Debye 1.92811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.541

PM7_LUMO_Energy_ev 0.247

PM7_COSMO_Area_square_ang 252.61

PM7_COSMO_Volue_cubic_ang 281.4

PM7_Electron_Affinity_ev -0.247

PM7_Ionization_Energy_ev 9.541

PM7_Energy_Gap_ev 9.788

PM7_Global_Hardness_ev 4.894

PM7_Global_Softness_ev 0.2043318348998774

PM7_Chemical_Potential_ev -4.647

PM7_Electronigativity_ev 4.647

PM7_Back_Donation_Energy_ev -1.2235

PM7_Electrophilicity_ev 2.2062330404577035

OPENEYE_Name ethyl (2~{R})-2-benzylbutanoate

SMILES c1ccc(cc1)CC(C(=O)OCC)CC

Canonical_SMILES CC[C@@H](C(=O)OCC)Cc1ccccc1

InChI 1/C13H18O2/c1-3-12(13(14)15-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3

InChI_3D 1S/C13H18O2/c1-3-12(13(14)15-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3/t12-/m1/s1

AuxInfo 1/0/N:8,9,11,12,1,2,3,4,5,10,6,13,7,14,15/E:(6,7)(8,9)/rA:33cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s8;s9;s7s10s11;d7;s7s12;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;-1,5.0104,0;3.5,4.8764,0;0,3.0104,0;0,5.0104,0;2.5,4.8764,0;0,4.0104,0;1.5,3.1444,0;1.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,4.5104,0;-1,5.5104,0;-1.5,5.0104,0;3.5,5.3764,0;3.5,4.3764,0;4,4.8764,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;0,5.5104,0;2.5,4.3764,0;2.5,5.3764,0;-.5,4.0104,0;

Duplicates ChEBI186640_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186640_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186640_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186640_s0.sdf

Formula	C₁₃H₁₈O₂
MW	206.28
InChIKey	QDCUBAFTOOPBFR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	3
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	3.2
logP	2.8184
PSA	26.3
MR	61.535
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.14774
PM7_Total_Energy_ev	-2430.96708
PM7_Electronic_Energy_ev	-15690.55596
PM7_Dipole_Debye	1.92811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.541
PM7_LUMO_Energy_ev	0.247
PM7_COSMO_Area_square_ang	252.61
PM7_COSMO_Volue_cubic_ang	281.4
PM7_Electron_Affinity_ev	-0.247
PM7_Ionization_Energy_ev	9.541
PM7_Energy_Gap_ev	9.788
PM7_Global_Hardness_ev	4.894
PM7_Global_Softness_ev	0.2043318348998774
PM7_Chemical_Potential_ev	-4.647
PM7_Electronigativity_ev	4.647
PM7_Back_Donation_Energy_ev	-1.2235
PM7_Electrophilicity_ev	2.2062330404577035
OPENEYE_Name	ethyl (2~{R})-2-benzylbutanoate
SMILES	c1ccc(cc1)CC(C(=O)OCC)CC
Canonical_SMILES	CC[C@@H](C(=O)OCC)Cc1ccccc1
InChI	1/C13H18O2/c1-3-12(13(14)15-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChI_3D	1S/C13H18O2/c1-3-12(13(14)15-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3/t12-/m1/s1
AuxInfo	1/0/N:8,9,11,12,1,2,3,4,5,10,6,13,7,14,15/E:(6,7)(8,9)/rA:33cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s8;s9;s7s10s11;d7;s7s12;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;-1,5.0104,0;3.5,4.8764,0;0,3.0104,0;0,5.0104,0;2.5,4.8764,0;0,4.0104,0;1.5,3.1444,0;1.5,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,4.5104,0;-1,5.5104,0;-1.5,5.0104,0;3.5,5.3764,0;3.5,4.3764,0;4,4.8764,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;0,5.5104,0;2.5,4.3764,0;2.5,5.3764,0;-.5,4.0104,0;
Duplicates	ChEBI186640_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186640_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186640_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186640_s0.sdf