CompChem-Database: details for selected entry

ChEBI184634 (99337)

FormulaC55H106O5
MW847.44
InChIKeyKASIYQVJDRJTHU-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms166
Number_Heavy_Atoms60
Number_Rings0
Number_Bonds165
Rotat_Bonds53
Unbranched_Chain19
Chiral_Centers1
ONatoms5
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP21.96
logP18.2383
PSA61.83
MR269.68
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-454.14008
PM7_Total_Energy_ev-9668.8655
PM7_Electronic_Energy_ev-139151.72508
PM7_Dipole_Debye2.89999
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.586
PM7_LUMO_Energy_ev0.988
PM7_COSMO_Area_square_ang926.04
PM7_COSMO_Volue_cubic_ang1337.22
PM7_Electron_Affinity_ev-0.988
PM7_Ionization_Energy_ev9.586
PM7_Energy_Gap_ev10.574
PM7_Global_Hardness_ev5.287
PM7_Global_Softness_ev0.18914318138831096
PM7_Chemical_Potential_ev-4.299
PM7_Electronigativity_ev4.299
PM7_Back_Donation_Energy_ev-1.32175
PM7_Electrophilicity_ev1.7478154908265557
OPENEYE_Name[(2~{S})-3-[(~{Z})-hexadec-9-enoyl]oxy-2-octadecoxy-propyl] octadecanoate
SMILESC(=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC)CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCO[C@H](COC(=O)CCCCCCC/C=CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
InChI1/C55H106O5/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-50-58-53(51-59-54(56)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)52-60-55(57)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h21,24,53H,4-20,22-23,25-52H2,1-3H3
InChI_3D1S/C55H106O5/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-50-58-53(51-59-54(56)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)52-60-55(57)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h21,24,53H,4-20,22-23,25-52H2,1-3H3/b24-21-/t53-/m1/s1
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DuplicatesChEBI184634
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184634.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184634.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184634.sdf