CompChem-Database: details for selected entry

ChEBI184476 (99188)

FormulaC58H96O6
MW889.39
InChIKeyQCBQGJYOLYSRFB-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms160
Number_Heavy_Atoms64
Number_Rings0
Number_Bonds159
Rotat_Bonds49
Unbranched_Chain21
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP17.89
logP17.3672
PSA78.9
MR280.983
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-348.13709
PM7_Total_Energy_ev-10193.05252
PM7_Electronic_Energy_ev-163781.32711
PM7_Dipole_Debye3.85837
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.417
PM7_LUMO_Energy_ev0.845
PM7_COSMO_Area_square_ang807.69
PM7_COSMO_Volue_cubic_ang1345.59
PM7_Electron_Affinity_ev-0.845
PM7_Ionization_Energy_ev9.417
PM7_Energy_Gap_ev10.262
PM7_Global_Hardness_ev5.131
PM7_Global_Softness_ev0.19489378288832587
PM7_Chemical_Potential_ev-4.286
PM7_Electronigativity_ev4.286
PM7_Back_Donation_Energy_ev-1.28275
PM7_Electrophilicity_ev1.7900795166634185
OPENEYE_Name[(2~{R})-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentadecanoyloxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILESC(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C58H96O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-33-36-39-42-45-48-51-57(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)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-27,29-31,33,36-37,40,55H,4-7,9-10,12-15,18,21-24,28,32,34-35,38-39,41-54H2,1-3H3
InChI_3D1S/C58H96O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-33-36-39-42-45-48-51-57(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)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-27,29-31,33,36-37,40,55H,4-7,9-10,12-15,18,21-24,28,32,34-35,38-39,41-54H2,1-3H3/b11-8-,19-16-,20-17-,27-25-,30-29-,31-26-,36-33-,40-37-/t55-/m1/s1
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DuplicatesChEBI184476
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184476.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184476.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184476.sdf