CompChem-Database: details for selected entry

ChEBI189630 (103825)

FormulaC67H100O6
MW1001.52
InChIKeyHOZSAHHNHMYEEG-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms173
Number_Heavy_Atoms73
Number_Rings0
Number_Bonds172
Rotat_Bonds51
Unbranched_Chain21
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP17.35
logP19.3101
PSA78.9
MR320.928
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-212.79422
PM7_Total_Energy_ev-11348.35325
PM7_Electronic_Energy_ev-179310.44444
PM7_Dipole_Debye2.96318
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.475
PM7_LUMO_Energy_ev0.781
PM7_COSMO_Area_square_ang954.85
PM7_COSMO_Volue_cubic_ang1524.33
PM7_Electron_Affinity_ev-0.781
PM7_Ionization_Energy_ev9.475
PM7_Energy_Gap_ev10.256
PM7_Global_Hardness_ev5.128
PM7_Global_Softness_ev0.19500780031201248
PM7_Chemical_Potential_ev-4.347
PM7_Electronigativity_ev4.347
PM7_Back_Donation_Energy_ev-1.282
PM7_Electrophilicity_ev1.8424735764430578
OPENEYE_Name[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
Canonical_SMILESCC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)OC[C@H](OC(=O)CC/C=C/C/C=CC/C=CC/C=CC/C=CC/C=CCC)COC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC
InChI1/C67H100O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-30,33-34,36-38,41-43,45-46,51-52,54-55,64H,4-6,9,12-15,22-24,31-32,35,39-40,44,47-50,53,56-63H2,1-3H3
InChI_3D1S/C67H100O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-30,33-34,36-38,41-43,45-46,51-52,54-55,64H,4-6,9,12-15,22-24,31-32,35,39-40,44,47-50,53,56-63H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-33-,37-34-,41-38-,45-42-,46-43-,54-51-,55-52-/t64-/m1/s1
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DuplicatesChEBI189630
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189630.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189630.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189630.sdf