CompChem-Database: details for selected entry

ChEBI184680 (99373)

FormulaC62H110O6
MW951.55
InChIKeySSWJXCAZONMACY-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms178
Number_Heavy_Atoms68
Number_Rings0
Number_Bonds177
Rotat_Bonds56
Unbranched_Chain21
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP22.23
logP19.5996
PSA78.9
MR301.633
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-440.89224
PM7_Total_Energy_ev-10876.16126
PM7_Electronic_Energy_ev-173202.69894
PM7_Dipole_Debye3.22046
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.453
PM7_LUMO_Energy_ev0.805
PM7_COSMO_Area_square_ang908.51
PM7_COSMO_Volue_cubic_ang1423.59
PM7_Electron_Affinity_ev-0.805
PM7_Ionization_Energy_ev9.453
PM7_Energy_Gap_ev10.258
PM7_Global_Hardness_ev5.129
PM7_Global_Softness_ev0.19496977968414897
PM7_Chemical_Potential_ev-4.324
PM7_Electronigativity_ev4.324
PM7_Back_Donation_Energy_ev-1.28225
PM7_Electrophilicity_ev1.8226726457399103
OPENEYE_Name[(2~{S})-3-[(7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoyl]oxy-2-pentadecanoyloxy-propyl] docosanoate
SMILESC(=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC)CC=CCC=CCC
Canonical_SMILESCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=CC/C=CC/C=C/C/C=CC/C=CCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI1/C62H110O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-42-45-48-51-54-60(63)66-57-59(68-62(65)56-53-50-47-44-39-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,31,33,37,40,59H,4-6,8-9,11-15,17-18,20-24,26,28-30,32,34-36,38-39,41-58H2,1-3H3
InChI_3D1S/C62H110O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-42-45-48-51-54-60(63)66-57-59(68-62(65)56-53-50-47-44-39-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,31,33,37,40,59H,4-6,8-9,11-15,17-18,20-24,26,28-30,32,34-36,38-39,41-58H2,1-3H3/b10-7-,19-16-,27-25-,33-31-,40-37-/t59-/m1/s1
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DuplicatesChEBI184680
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184680.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184680.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184680.sdf