CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191459_s0 (105263)

Formula C₁₃H₁₈O₂

MW 206.28

InChIKey ANJRGSHRMWLHFZ-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 3.31

logP 2.9609

PSA 26.3

MR 61.535

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.39777

PM7_Total_Energy_ev -2431.09661

PM7_Electronic_Energy_ev -15314.67049

PM7_Dipole_Debye 1.93515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.521

PM7_LUMO_Energy_ev 0.253

PM7_COSMO_Area_square_ang 263.16

PM7_COSMO_Volue_cubic_ang 276.78

PM7_Electron_Affinity_ev -0.253

PM7_Ionization_Energy_ev 9.521

PM7_Energy_Gap_ev 9.774

PM7_Global_Hardness_ev 4.887

PM7_Global_Softness_ev 0.2046245140167792

PM7_Chemical_Potential_ev -4.634

PM7_Electronigativity_ev 4.634

PM7_Back_Donation_Energy_ev -1.22175

PM7_Electrophilicity_ev 2.19704890525885

OPENEYE_Name [(1~{R})-1-methyl-2-phenyl-ethyl] butanoate

SMILES c1ccc(cc1)CC(C)OC(=O)CCC

Canonical_SMILES CCCC(=O)O[C@@H](Cc1ccccc1)C

InChI 1/C13H18O2/c1-3-7-13(14)15-11(2)10-12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3

InChI_3D 1S/C13H18O2/c1-3-7-13(14)15-11(2)10-12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3/t11-/m1/s1

AuxInfo 1/0/N:8,9,12,1,2,3,11,4,5,10,13,6,7,14,15/E:(5,6)(8,9)/rA:33cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7;s8s11;s9s10;d7;s7s13;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;1.5,4.8764,0;4.5,4.8764,0;0,5.0104,0;0,3.0104,0;2.5,4.8764,0;3.5,4.8764,0;0,4.0104,0;1,5.7425,0;1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5,5.3764,0;4.5,4.3764,0;5,4.8764,0;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;-.5,3.0104,0;.5,3.0104,0;2.5,5.3764,0;2.5,4.3764,0;3.5,4.3764,0;3.5,5.3764,0;-.5,4.0104,0;

Duplicates ChEBI191459_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191459_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191459_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191459_s0.sdf

Formula	C₁₃H₁₈O₂
MW	206.28
InChIKey	ANJRGSHRMWLHFZ-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	3.31
logP	2.9609
PSA	26.3
MR	61.535
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.39777
PM7_Total_Energy_ev	-2431.09661
PM7_Electronic_Energy_ev	-15314.67049
PM7_Dipole_Debye	1.93515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.521
PM7_LUMO_Energy_ev	0.253
PM7_COSMO_Area_square_ang	263.16
PM7_COSMO_Volue_cubic_ang	276.78
PM7_Electron_Affinity_ev	-0.253
PM7_Ionization_Energy_ev	9.521
PM7_Energy_Gap_ev	9.774
PM7_Global_Hardness_ev	4.887
PM7_Global_Softness_ev	0.2046245140167792
PM7_Chemical_Potential_ev	-4.634
PM7_Electronigativity_ev	4.634
PM7_Back_Donation_Energy_ev	-1.22175
PM7_Electrophilicity_ev	2.19704890525885
OPENEYE_Name	[(1~{R})-1-methyl-2-phenyl-ethyl] butanoate
SMILES	c1ccc(cc1)CC(C)OC(=O)CCC
Canonical_SMILES	CCCC(=O)O[C@@H](Cc1ccccc1)C
InChI	1/C13H18O2/c1-3-7-13(14)15-11(2)10-12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3
InChI_3D	1S/C13H18O2/c1-3-7-13(14)15-11(2)10-12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3/t11-/m1/s1
AuxInfo	1/0/N:8,9,12,1,2,3,11,4,5,10,13,6,7,14,15/E:(5,6)(8,9)/rA:33cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7;s8s11;s9s10;d7;s7s13;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;1.5,4.8764,0;4.5,4.8764,0;0,5.0104,0;0,3.0104,0;2.5,4.8764,0;3.5,4.8764,0;0,4.0104,0;1,5.7425,0;1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5,5.3764,0;4.5,4.3764,0;5,4.8764,0;-.5,5.0104,0;.5,5.0104,0;0,5.5104,0;-.5,3.0104,0;.5,3.0104,0;2.5,5.3764,0;2.5,4.3764,0;3.5,4.3764,0;3.5,5.3764,0;-.5,4.0104,0;
Duplicates	ChEBI191459_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191459_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191459_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191459_s0.sdf