CompChem-Database: details for selected entry

ChEBI185088 (99755)

FormulaC53H98O5
MW815.35
InChIKeyJVQPMEHNCRQDEV-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms156
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds155
Rotat_Bonds49
Unbranched_Chain19
Chiral_Centers1
ONatoms5
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP19.67
logP17.0101
PSA61.83
MR259.118
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-395.38022
PM7_Total_Energy_ev-9313.34936
PM7_Electronic_Energy_ev-136301.55903
PM7_Dipole_Debye1.48149
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.514
PM7_LUMO_Energy_ev0.961
PM7_COSMO_Area_square_ang835.89
PM7_COSMO_Volue_cubic_ang1264.28
PM7_Electron_Affinity_ev-0.961
PM7_Ionization_Energy_ev9.514
PM7_Energy_Gap_ev10.475
PM7_Global_Hardness_ev5.2375
PM7_Global_Softness_ev0.1909307875894988
PM7_Chemical_Potential_ev-4.2765
PM7_Electronigativity_ev4.2765
PM7_Back_Donation_Energy_ev-1.309375
PM7_Electrophilicity_ev1.7459142959427207
OPENEYE_Name[(2~{S})-2-octadecoxy-3-tetradecanoyloxy-propyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate
SMILESC(=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC)CC=CCC
Canonical_SMILESCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=CC/C=CC/C=CCC)OCCCCCCCCCCCCCCCCCC
InChI1/C53H98O5/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-48-56-51(49-57-52(54)46-43-40-37-34-31-21-18-15-12-9-6-3)50-58-53(55)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h8,11,17,20,25,27,51H,4-7,9-10,12-16,18-19,21-24,26,28-50H2,1-3H3
InChI_3D1S/C53H98O5/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-48-56-51(49-57-52(54)46-43-40-37-34-31-21-18-15-12-9-6-3)50-58-53(55)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h8,11,17,20,25,27,51H,4-7,9-10,12-16,18-19,21-24,26,28-50H2,1-3H3/b11-8-,20-17-,27-25-/t51-/m0/s1
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DuplicatesChEBI185088
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185088.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185088.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185088.sdf