CompChem-Database: details for selected entry

ChEBI184431 (99150)

FormulaC58H108O6
MW901.49
InChIKeyWGECLQCBWONQQW-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms172
Number_Heavy_Atoms64
Number_Rings0
Number_Bonds171
Rotat_Bonds55
Unbranched_Chain19
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP21.81
logP18.7112
PSA78.9
MR283.827
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-485.39917
PM7_Total_Energy_ev-10359.69911
PM7_Electronic_Energy_ev-145962.86704
PM7_Dipole_Debye3.85152
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.569
PM7_LUMO_Energy_ev0.896
PM7_COSMO_Area_square_ang1002.76
PM7_COSMO_Volue_cubic_ang1383.18
PM7_Electron_Affinity_ev-0.896
PM7_Ionization_Energy_ev9.569
PM7_Energy_Gap_ev10.465
PM7_Global_Hardness_ev5.2325
PM7_Global_Softness_ev0.19111323459149546
PM7_Chemical_Potential_ev-4.3365
PM7_Electronigativity_ev4.3365
PM7_Back_Donation_Energy_ev-1.308125
PM7_Electrophilicity_ev1.796964381270903
OPENEYE_Name[(2~{R})-2-[(~{Z})-icos-11-enoyl]oxy-3-pentadecanoyloxy-propyl] (~{Z})-icos-11-enoate
SMILESC(=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC)CCCCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCC/C=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCC
InChI1/C58H108O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h25-28,55H,4-24,29-54H2,1-3H3
InChI_3D1S/C58H108O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h25-28,55H,4-24,29-54H2,1-3H3/b27-25-,28-26-/t55-/m1/s1
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DuplicatesChEBI184431
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184431.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184431.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184431.sdf