CompChem-Database: details for selected entry

ChEBI185188 (99846)

FormulaC56H100O6
MW869.4
InChIKeyGERLFMOTGFFRCJ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms162
Number_Heavy_Atoms62
Number_Rings0
Number_Bonds161
Rotat_Bonds51
Unbranched_Chain19
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP19.51
logP17.483
PSA78.9
MR273.265
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-427.89913
PM7_Total_Energy_ev-10004.15935
PM7_Electronic_Energy_ev-146381.1931
PM7_Dipole_Debye2.72249
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.519
PM7_LUMO_Energy_ev0.949
PM7_COSMO_Area_square_ang891.02
PM7_COSMO_Volue_cubic_ang1352.26
PM7_Electron_Affinity_ev-0.949
PM7_Ionization_Energy_ev9.519
PM7_Energy_Gap_ev10.468
PM7_Global_Hardness_ev5.234
PM7_Global_Softness_ev0.19105846388995032
PM7_Chemical_Potential_ev-4.285
PM7_Electronigativity_ev4.285
PM7_Back_Donation_Energy_ev-1.3085
PM7_Electrophilicity_ev1.7540337218188766
OPENEYE_Name[(2~{S})-2-[(~{Z})-octadec-11-enoyl]oxy-3-pentadecanoyloxy-propyl] (5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoate
SMILESC(=CCC=CCCCCCCCC)CC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCC/C=CCCCCCC)COC(=O)CCC/C=CC/C=CC/C=CCCCCCCCC
InChI1/C56H100O6/c1-4-7-10-13-16-19-22-25-27-28-30-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h20,23,25,27,30-31,37,40,53H,4-19,21-22,24,26,28-29,32-36,38-39,41-52H2,1-3H3
InChI_3D1S/C56H100O6/c1-4-7-10-13-16-19-22-25-27-28-30-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h20,23,25,27,30-31,37,40,53H,4-19,21-22,24,26,28-29,32-36,38-39,41-52H2,1-3H3/b23-20-,27-25-,31-30-,40-37-/t53-/m0/s1
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DuplicatesChEBI185188
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185188.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185188.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185188.sdf