CompChem-Database: details for selected entry

ChEBI187722 (102124)

FormulaC64H102O6
MW967.51
InChIKeyUMHWZPIICMGZIJ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms172
Number_Heavy_Atoms70
Number_Rings0
Number_Bonds171
Rotat_Bonds52
Unbranched_Chain21
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP18.48
logP19.0358
PSA78.9
MR308.403
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-309.94258
PM7_Total_Energy_ev-11009.51933
PM7_Electronic_Energy_ev-188623.87435
PM7_Dipole_Debye1.7417
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.287
PM7_LUMO_Energy_ev0.916
PM7_COSMO_Area_square_ang822.05
PM7_COSMO_Volue_cubic_ang1491.01
PM7_Electron_Affinity_ev-0.916
PM7_Ionization_Energy_ev9.287
PM7_Energy_Gap_ev10.203
PM7_Global_Hardness_ev5.1015
PM7_Global_Softness_ev0.19602077820248948
PM7_Chemical_Potential_ev-4.1855
PM7_Electronigativity_ev4.1855
PM7_Back_Donation_Energy_ev-1.275375
PM7_Electrophilicity_ev1.716986205037734
OPENEYE_Name[(2~{R})-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(~{Z})-nonadec-9-enoyl]oxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoate
SMILESC(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)COC(=O)CCCCCCCC=CCCCCCCCCC)CC=CCC=CCC
Canonical_SMILESCC/C=CC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)OC[C@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)COC(=O)CCCCCCC/C=CCCCCCCCCC
InChI1/C64H102O6/c1-4-7-10-13-16-19-22-25-28-31-32-34-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-33-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28-30,32,34-35,37,39-40,42,46,49,61H,4-6,9,12-15,18,21-24,27,31,33,36,38,41,43-45,47-48,50-60H2,1-3H3
InChI_3D1S/C64H102O6/c1-4-7-10-13-16-19-22-25-28-31-32-34-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-33-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28-30,32,34-35,37,39-40,42,46,49,61H,4-6,9,12-15,18,21-24,27,31,33,36,38,41,43-45,47-48,50-60H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,34-32-,35-30-,40-37-,42-39-,49-46-/t61-/m1/s1
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DuplicatesChEBI187722
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187722.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187722.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187722.sdf