CompChem-Database: details for selected entry

ChEBI185399 (100032)

FormulaC60H114O6
MW931.56
InChIKeySRNXTCUWECEFMA-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms180
Number_Heavy_Atoms66
Number_Rings0
Number_Bonds179
Rotat_Bonds58
Unbranched_Chain21
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP23.86
logP19.7154
PSA78.9
MR293.915
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-523.14466
PM7_Total_Energy_ev-10687.43128
PM7_Electronic_Energy_ev-159776.13397
PM7_Dipole_Debye3.95436
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.622
PM7_LUMO_Energy_ev1.005
PM7_COSMO_Area_square_ang1031.99
PM7_COSMO_Volue_cubic_ang1445.53
PM7_Electron_Affinity_ev-1.005
PM7_Ionization_Energy_ev9.622
PM7_Energy_Gap_ev10.627
PM7_Global_Hardness_ev5.3135
PM7_Global_Softness_ev0.18819986826009222
PM7_Chemical_Potential_ev-4.3085
PM7_Electronigativity_ev4.3085
PM7_Back_Donation_Energy_ev-1.328375
PM7_Electrophilicity_ev1.7467932859696997
OPENEYE_Name[(2~{R})-2-[(~{Z})-icos-11-enoyl]oxy-3-pentadecanoyloxy-propyl] docosanoate
SMILESC(=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC)CCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI1/C60H114O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-34-31-28-26-23-20-17-14-11-8-5-2/h26,28,57H,4-25,27,29-56H2,1-3H3
InChI_3D1S/C60H114O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-34-31-28-26-23-20-17-14-11-8-5-2/h26,28,57H,4-25,27,29-56H2,1-3H3/b28-26-/t57-/m1/s1
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DuplicatesChEBI185399
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185399.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185399.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185399.sdf