CompChem-Database: details for selected entry

ChEBI186500 (101024)

FormulaC67H126O5
MW1011.73
InChIKeyMUZOUXWVQKQOLA-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms198
Number_Heavy_Atoms72
Number_Rings0
Number_Bonds197
Rotat_Bonds63
Unbranched_Chain23
Chiral_Centers1
ONatoms5
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP26.17
logP22.4715
PSA61.83
MR326.416
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-475.11904
PM7_Total_Energy_ev-11412.79544
PM7_Electronic_Energy_ev-186711.85283
PM7_Dipole_Debye4.78658
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.54
PM7_LUMO_Energy_ev0.952
PM7_COSMO_Area_square_ang1011.52
PM7_COSMO_Volue_cubic_ang1593.18
PM7_Electron_Affinity_ev-0.952
PM7_Ionization_Energy_ev9.54
PM7_Energy_Gap_ev10.492
PM7_Global_Hardness_ev5.246
PM7_Global_Softness_ev0.19062142584826536
PM7_Chemical_Potential_ev-4.294
PM7_Electronigativity_ev4.294
PM7_Back_Donation_Energy_ev-1.3115
PM7_Electrophilicity_ev1.7573804803659931
OPENEYE_Name[(2~{R})-2-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-3-octadecoxy-propyl] (~{Z})-tetracos-15-enoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)COCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)COC(=O)CCCCCCCCCCCCC/C=CCCCCCCCC
InChI1/C67H126O5/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-37-39-42-45-48-51-54-57-60-66(68)71-64-65(63-70-62-59-56-53-50-47-44-41-30-27-24-21-18-15-12-9-6-3)72-67(69)61-58-55-52-49-46-43-40-38-35-32-29-26-23-20-17-14-11-8-5-2/h17,20,25-26,28-29,65H,4-16,18-19,21-24,27,30-64H2,1-3H3
InChI_3D1S/C67H126O5/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-37-39-42-45-48-51-54-57-60-66(68)71-64-65(63-70-62-59-56-53-50-47-44-41-30-27-24-21-18-15-12-9-6-3)72-67(69)61-58-55-52-49-46-43-40-38-35-32-29-26-23-20-17-14-11-8-5-2/h17,20,25-26,28-29,65H,4-16,18-19,21-24,27,30-64H2,1-3H3/b20-17-,28-25-,29-26-/t65-/m1/s1
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DuplicatesChEBI186500
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186500.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186500.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186500.sdf