CompChem-Database: details for selected entry

ChEBI184359 (99094)

FormulaC63H104O6
MW957.51
InChIKeyOYJUCBWWULREPL-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms173
Number_Heavy_Atoms69
Number_Rings0
Number_Bonds172
Rotat_Bonds53
Unbranched_Chain21
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP19.29
logP19.0937
PSA78.9
MR304.544
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-347.00831
PM7_Total_Energy_ev-10915.07646
PM7_Electronic_Energy_ev-176568.84593
PM7_Dipole_Debye1.27366
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.526
PM7_LUMO_Energy_ev0.87
PM7_COSMO_Area_square_ang888.2
PM7_COSMO_Volue_cubic_ang1487.55
PM7_Electron_Affinity_ev-0.87
PM7_Ionization_Energy_ev9.526
PM7_Energy_Gap_ev10.396
PM7_Global_Hardness_ev5.198
PM7_Global_Softness_ev0.19238168526356292
PM7_Chemical_Potential_ev-4.328
PM7_Electronigativity_ev4.328
PM7_Back_Donation_Energy_ev-1.2995
PM7_Electrophilicity_ev1.8018068487879955
OPENEYE_Name[(2~{R})-3-[(5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoyl]oxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILESC(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCC=CCC=CCCCCC
Canonical_SMILESCCCCCCCC/C=CC/C=CC/C=CCCCC(=O)OC[C@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC
InChI1/C63H104O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,16,18-19,21,25-29,34-35,37,42-43,45-46,60H,4-8,10-11,13-15,17,20,22-24,30-33,36,38-41,44,47-59H2,1-3H3
InChI_3D1S/C63H104O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,16,18-19,21,25-29,34-35,37,42-43,45-46,60H,4-8,10-11,13-15,17,20,22-24,30-33,36,38-41,44,47-59H2,1-3H3/b12-9-,19-16-,21-18-,28-25-,29-26-,34-27-,37-35-,45-42-,46-43-/t60-/m0/s1
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DuplicatesChEBI184359
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184359.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184359.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184359.sdf