CompChem-Database: details for selected entry

ChEBI189623 (103818)

FormulaC62H104O6
MW945.5
InChIKeyIGXYGZHHUCTMRA-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms172
Number_Heavy_Atoms68
Number_Rings0
Number_Bonds171
Rotat_Bonds53
Unbranched_Chain19
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP19.86
logP18.9276
PSA78.9
MR300.211
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-364.96639
PM7_Total_Energy_ev-10792.9066
PM7_Electronic_Energy_ev-171004.23015
PM7_Dipole_Debye2.44568
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.314
PM7_LUMO_Energy_ev0.767
PM7_COSMO_Area_square_ang922.31
PM7_COSMO_Volue_cubic_ang1463.19
PM7_Electron_Affinity_ev-0.767
PM7_Ionization_Energy_ev9.314
PM7_Energy_Gap_ev10.081
PM7_Global_Hardness_ev5.0405
PM7_Global_Softness_ev0.19839301656581687
PM7_Chemical_Potential_ev-4.2735
PM7_Electronigativity_ev4.2735
PM7_Back_Donation_Energy_ev-1.260125
PM7_Electrophilicity_ev1.811606214661244
OPENEYE_Name[(2~{R})-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-3-nonadecanoyloxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILESC(=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC)CC=CCC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)OC[C@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC
InChI1/C62H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,34-35,37-38,43-44,46-47,59H,4-15,18,21-24,27,30-33,36,39-42,45,48-58H2,1-3H3
InChI_3D1S/C62H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,34-35,37-38,43-44,46-47,59H,4-15,18,21-24,27,30-33,36,39-42,45,48-58H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,37-34-,38-35-,46-43-,47-44-/t59-/m1/s1
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DuplicatesChEBI189623
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189623.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189623.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189623.sdf