CompChem-Database: details for selected entry

ChEBI184842 (99533)

FormulaC65H126O5
MW987.71
InChIKeyUILFEIXCSWJXQS-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms196
Number_Heavy_Atoms70
Number_Rings0
Number_Bonds195
Rotat_Bonds63
Unbranched_Chain21
Chiral_Centers1
ONatoms5
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP26.9
logP22.1393
PSA61.83
MR317.75
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-509.15204
PM7_Total_Energy_ev-11168.36363
PM7_Electronic_Energy_ev-179821.73313
PM7_Dipole_Debye3.77999
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.558
PM7_LUMO_Energy_ev1.002
PM7_COSMO_Area_square_ang1044.52
PM7_COSMO_Volue_cubic_ang1556.32
PM7_Electron_Affinity_ev-1.002
PM7_Ionization_Energy_ev9.558
PM7_Energy_Gap_ev10.56
PM7_Global_Hardness_ev5.28
PM7_Global_Softness_ev0.1893939393939394
PM7_Chemical_Potential_ev-4.278
PM7_Electronigativity_ev4.278
PM7_Back_Donation_Energy_ev-1.32
PM7_Electrophilicity_ev1.7330761363636364
OPENEYE_Name[(2~{R})-2-[(~{Z})-docos-13-enoyl]oxy-3-octadecoxy-propyl] docosanoate
SMILESC(=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC)CCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCC/C=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI1/C65H126O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(66)69-62-63(61-68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)70-65(67)59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h26,29,63H,4-25,27-28,30-62H2,1-3H3
InChI_3D1S/C65H126O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(66)69-62-63(61-68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)70-65(67)59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h26,29,63H,4-25,27-28,30-62H2,1-3H3/b29-26-/t63-/m1/s1
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DuplicatesChEBI184842
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184842.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184842.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184842.sdf