CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191497 (105294)

Formula C₁₄H₂₀O₂

MW 220.31

InChIKey LBNFCOMOXOWXCD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 4

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 3.52

logP 3.2085

PSA 26.3

MR 66.342

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.59002

PM7_Total_Energy_ev -2580.98098

PM7_Electronic_Energy_ev -16063.96605

PM7_Dipole_Debye 1.77603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.596

PM7_LUMO_Energy_ev 0.197

PM7_COSMO_Area_square_ang 287.97

PM7_COSMO_Volue_cubic_ang 299.76

PM7_Electron_Affinity_ev -0.197

PM7_Ionization_Energy_ev 9.596

PM7_Energy_Gap_ev 9.793

PM7_Global_Hardness_ev 4.8965

PM7_Global_Softness_ev 0.20422750944552232

PM7_Chemical_Potential_ev -4.6995

PM7_Electronigativity_ev 4.6995

PM7_Back_Donation_Energy_ev -1.224125

PM7_Electrophilicity_ev 2.255212932707036

OPENEYE_Name 3-phenylpropyl 3-methylbutanoate

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

Canonical_SMILES CC(CC(=O)OCCCc1ccccc1)C

InChI 1/C14H20O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3

InChI_3D 1S/C14H20O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3

AuxInfo 1/0/N:8,9,1,2,3,12,4,5,10,13,11,14,6,7,15,16/E:(1,2)(4,5)(7,8)/rA:36nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7;s10;s12;s8s9s11;d7;s7s13;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.5,2.1444,0;-5.5,1.1444,0;-6.5,2.1444,0;0,3.0104,0;-4.5,2.1444,0;-1,3.0104,0;-2,3.0104,0;-5.5,2.1444,0;-3,1.2783,0;-3,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5,1.1444,0;-6,1.1444,0;-5.5,.6444,0;-6.5,1.6444,0;-6.5,2.6444,0;-7,2.1444,0;0,3.5104,0;.5,3.0104,0;-4.5,1.6444,0;-4.5,2.6444,0;-1,2.5104,0;-1,3.5104,0;-2,2.5104,0;-2,3.5104,0;-5.5,2.6444,0;

Duplicates ChEBI191497

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191497.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191497.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191497.sdf

Formula	C₁₄H₂₀O₂
MW	220.31
InChIKey	LBNFCOMOXOWXCD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	4
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	3.52
logP	3.2085
PSA	26.3
MR	66.342
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.59002
PM7_Total_Energy_ev	-2580.98098
PM7_Electronic_Energy_ev	-16063.96605
PM7_Dipole_Debye	1.77603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.596
PM7_LUMO_Energy_ev	0.197
PM7_COSMO_Area_square_ang	287.97
PM7_COSMO_Volue_cubic_ang	299.76
PM7_Electron_Affinity_ev	-0.197
PM7_Ionization_Energy_ev	9.596
PM7_Energy_Gap_ev	9.793
PM7_Global_Hardness_ev	4.8965
PM7_Global_Softness_ev	0.20422750944552232
PM7_Chemical_Potential_ev	-4.6995
PM7_Electronigativity_ev	4.6995
PM7_Back_Donation_Energy_ev	-1.224125
PM7_Electrophilicity_ev	2.255212932707036
OPENEYE_Name	3-phenylpropyl 3-methylbutanoate
SMILES	c1ccc(cc1)CCCOC(=O)CC(C)C
Canonical_SMILES	CC(CC(=O)OCCCc1ccccc1)C
InChI	1/C14H20O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3
InChI_3D	1S/C14H20O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3
AuxInfo	1/0/N:8,9,1,2,3,12,4,5,10,13,11,14,6,7,15,16/E:(1,2)(4,5)(7,8)/rA:36nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7;s10;s12;s8s9s11;d7;s7s13;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.5,2.1444,0;-5.5,1.1444,0;-6.5,2.1444,0;0,3.0104,0;-4.5,2.1444,0;-1,3.0104,0;-2,3.0104,0;-5.5,2.1444,0;-3,1.2783,0;-3,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5,1.1444,0;-6,1.1444,0;-5.5,.6444,0;-6.5,1.6444,0;-6.5,2.6444,0;-7,2.1444,0;0,3.5104,0;.5,3.0104,0;-4.5,1.6444,0;-4.5,2.6444,0;-1,2.5104,0;-1,3.5104,0;-2,2.5104,0;-2,3.5104,0;-5.5,2.6444,0;
Duplicates	ChEBI191497
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191497.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191497.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191497.sdf