CompChem-Database: details for selected entry

ChEBI185204 (99860)

FormulaC61H118O5
MW931.6
InChIKeySHHFSCMXXQPSEY-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms184
Number_Heavy_Atoms66
Number_Rings0
Number_Bonds183
Rotat_Bonds59
Unbranched_Chain19
Chiral_Centers1
ONatoms5
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP24.93
logP20.5789
PSA61.83
MR298.522
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-494.12107
PM7_Total_Energy_ev-10568.53713
PM7_Electronic_Energy_ev-168979.4641
PM7_Dipole_Debye1.75992
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.507
PM7_LUMO_Energy_ev1.03
PM7_COSMO_Area_square_ang912.89
PM7_COSMO_Volue_cubic_ang1434.66
PM7_Electron_Affinity_ev-1.03
PM7_Ionization_Energy_ev9.507
PM7_Energy_Gap_ev10.537
PM7_Global_Hardness_ev5.2685
PM7_Global_Softness_ev0.18980734554427256
PM7_Chemical_Potential_ev-4.2385
PM7_Electronigativity_ev4.2385
PM7_Back_Donation_Energy_ev-1.317125
PM7_Electrophilicity_ev1.7049333064439594
OPENEYE_Name[(2~{S})-3-[(~{Z})-icos-11-enoyl]oxy-2-octadecoxy-propyl] icosanoate
SMILESC(=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC)CCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCO[C@H](COC(=O)CCCCCCCCC/C=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
InChI1/C61H118O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-57-59(64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)58-66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h25,28,59H,4-24,26-27,29-58H2,1-3H3
InChI_3D1S/C61H118O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-57-59(64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)58-66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h25,28,59H,4-24,26-27,29-58H2,1-3H3/b28-25-/t59-/m1/s1
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DuplicatesChEBI185204
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185204.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185204.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185204.sdf