CompChem-Database: details for selected entry

ChEBI42782 (13172)

FormulaC66H126O8
MW1047.72
InChIKeyBVARSKHQNMUXIB-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms200
Number_Heavy_Atoms74
Number_Rings1
Number_Bonds200
Rotat_Bonds63
Unbranched_Chain49
Chiral_Centers7
ONatoms8
HB_Donor5
HB_Acceptor6
OpenEye_HB_Donors5
OpenEye_HB_Acceptors7
Lipinski_HB_Donors5
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP22.97
logP18.3539
PSA136.68
MR324.493
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-606.3818
PM7_Total_Energy_ev-12176.50845
PM7_Electronic_Energy_ev-177691.7508
PM7_Dipole_Debye1.6369
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.556
PM7_LUMO_Energy_ev0.56
PM7_COSMO_Area_square_ang1183.35
PM7_COSMO_Volue_cubic_ang1568.03
PM7_Electron_Affinity_ev-0.56
PM7_Ionization_Energy_ev9.556
PM7_Energy_Gap_ev10.116
PM7_Global_Hardness_ev5.058
PM7_Global_Softness_ev0.19770660340055357
PM7_Chemical_Potential_ev-4.498
PM7_Electronigativity_ev4.498
PM7_Back_Donation_Energy_ev-1.2645
PM7_Electrophilicity_ev2.0000003954132066
OPENEYE_Name[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methyl (2~{R},3~{R},23~{Z},33~{Z})-3-hydroxy-2-octyl-dopentaconta-23,33-dienoate
SMILESC(=CCCCCCCCCCCCCCCCCCC)CCCCCCCCC=CCCCCCCCCCCCCCCCCCCCC(C(C(=O)OCC1C(C(C(C(O1)O)O)O)O)CCCCCCCC)O
Canonical_SMILESCCCCCCCCCCCCCCCCCC/C=CCCCCCCCC/C=CCCCCCCCCCCCCCCCCCCC[C@H]([C@H](C(=O)OC[C@@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O)CCCCCCCC)O
InChI1/C66H126O8/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-53-55-57-60(67)59(56-54-52-10-8-6-4-2)65(71)73-58-61-62(68)63(69)64(70)66(72)74-61/h24-25,34-35,59-64,66-70,72H,3-23,26-33,36-58H2,1-2H3
InChI_3D1S/C66H126O8/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-53-55-57-60(67)59(56-54-52-10-8-6-4-2)65(71)73-58-61-62(68)63(69)64(70)66(72)74-61/h24-25,34-35,59-64,66-70,72H,3-23,26-33,36-58H2,1-2H3/b25-24-,35-34-/t59-,60-,61+,62-,63+,64-,66-/m1/s1
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DuplicatesChEBI42782
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42782.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42782.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42782.sdf