CompChem-Database: details for selected entry

ChEBI185397 (100030)

FormulaC65H106O6
MW983.55
InChIKeyIJHVGPWBIKZONW-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms177
Number_Heavy_Atoms71
Number_Rings0
Number_Bonds176
Rotat_Bonds54
Unbranched_Chain21
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP19.63
logP19.6499
PSA78.9
MR313.684
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-326.74881
PM7_Total_Energy_ev-11187.20857
PM7_Electronic_Energy_ev-179424.02742
PM7_Dipole_Debye3.05093
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.579
PM7_LUMO_Energy_ev0.794
PM7_COSMO_Area_square_ang979.52
PM7_COSMO_Volue_cubic_ang1479.17
PM7_Electron_Affinity_ev-0.794
PM7_Ionization_Energy_ev9.579
PM7_Energy_Gap_ev10.373
PM7_Global_Hardness_ev5.1865
PM7_Global_Softness_ev0.19280825219319386
PM7_Chemical_Potential_ev-4.3925
PM7_Electronigativity_ev4.3925
PM7_Back_Donation_Energy_ev-1.296625
PM7_Electrophilicity_ev1.8600266316398342
OPENEYE_Name[(2~{R})-3-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-2-[(~{Z})-icos-11-enoyl]oxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoate
SMILESC(=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC)CC=CCC=CCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCC(=O)O[C@@H](COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C65H106O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-30,32,35-36,39-40,43,45,48,62H,4-6,8-9,11-15,18,21-24,31,33-34,37-38,41-42,44,46-47,49-61H2,1-3H3
InChI_3D1S/C65H106O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-30,32,35-36,39-40,43,45,48,62H,4-6,8-9,11-15,18,21-24,31,33-34,37-38,41-42,44,46-47,49-61H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,29-26-,30-27-,35-32-,39-36-,43-40-,48-45-/t62-/m0/s1
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DuplicatesChEBI185397
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185397.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185397.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185397.sdf