CompChem-Database: details for selected entry

ChEBI184636 (99339)

FormulaC59H108O5
MW897.5
InChIKeyBKMRHVWXAGNOBA-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms172
Number_Heavy_Atoms64
Number_Rings0
Number_Bonds171
Rotat_Bonds54
Unbranched_Chain19
Chiral_Centers1
ONatoms5
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP21.98
logP19.1267
PSA61.83
MR287.486
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-406.11707
PM7_Total_Energy_ev-10185.38059
PM7_Electronic_Energy_ev-156909.88487
PM7_Dipole_Debye1.88136
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.376
PM7_LUMO_Energy_ev1.035
PM7_COSMO_Area_square_ang885.59
PM7_COSMO_Volue_cubic_ang1417.33
PM7_Electron_Affinity_ev-1.035
PM7_Ionization_Energy_ev9.376
PM7_Energy_Gap_ev10.411
PM7_Global_Hardness_ev5.2055
PM7_Global_Softness_ev0.19210450485063874
PM7_Chemical_Potential_ev-4.1705
PM7_Electronigativity_ev4.1705
PM7_Back_Donation_Energy_ev-1.301375
PM7_Electrophilicity_ev1.6706435741043129
OPENEYE_Name[(2~{S})-3-octadecanoyloxy-2-octadecoxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILESC(=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC)CC=CCC=CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C59H108O5/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-59(61)64-56-57(62-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)55-63-58(60)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h16,19,25,28,32,35,41,44,57H,4-15,17-18,20-24,26-27,29-31,33-34,36-40,42-43,45-56H2,1-3H3
InChI_3D1S/C59H108O5/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-59(61)64-56-57(62-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)55-63-58(60)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h16,19,25,28,32,35,41,44,57H,4-15,17-18,20-24,26-27,29-31,33-34,36-40,42-43,45-56H2,1-3H3/b19-16-,28-25-,35-32-,44-41-/t57-/m0/s1
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DuplicatesChEBI184636
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184636.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184636.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184636.sdf