CompChem-Database: details for selected entry

ChEBI189970 (104079)

FormulaC50H84O25
MW1085.2
InChIKeyNFBYZSYLZUMCFV-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms159
Number_Heavy_Atoms75
Number_Rings5
Number_Bonds163
Rotat_Bonds39
Unbranched_Chain3
Chiral_Centers26
ONatoms25
HB_Donor15
HB_Acceptor15
OpenEye_HB_Donors15
OpenEye_HB_Acceptors25
Lipinski_HB_Donors15
Lipinski_HB_Acceptors25
Lipinski_Violations3
XLogP30
XLogP-2.67
logP-3.7286
PSA395.75
MR258.313
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1081.48333
PM7_Total_Energy_ev-14656.60849
PM7_Electronic_Energy_ev-224035.20581
PM7_Dipole_Debye6.77324
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.16
PM7_LUMO_Energy_ev0.451
PM7_COSMO_Area_square_ang822.04
PM7_COSMO_Volue_cubic_ang1348.26
PM7_Electron_Affinity_ev-0.451
PM7_Ionization_Energy_ev9.16
PM7_Energy_Gap_ev9.611
PM7_Global_Hardness_ev4.8055
PM7_Global_Softness_ev0.2080948912704193
PM7_Chemical_Potential_ev-4.3545
PM7_Electronigativity_ev4.3545
PM7_Back_Donation_Energy_ev-1.201375
PM7_Electrophilicity_ev1.9729133544896473
OPENEYE_Name(2~{R},3~{R},4~{R},5~{R},6~{S})-2-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[(2~{R},3~{R},4~{R},5~{S},6~{S})-2-[(2~{Z},6~{E},10~{E},14~{S})-14-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,6,10,14-tetramethyl-hexadeca-2,6,10,15-tetraenoxy]-3,5-dihydroxy-6-methyl-tetrahydropyran-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-methyl-tetrahydropyran-3,4,5-triol
SMILESC=CC(C)(CCC=C(C)CCC=C(C)CCC=C(C)COC1C(C(C(C(O1)C)O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)C)O)O)O)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O
Canonical_SMILESC=C[C@@](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)(CC/C=C(/CC/C=C(/CC/C=C(CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)/C)C)C)C
InChI1/C50H84O25/c1-8-50(7,75-49-44(38(61)33(56)28(19-52)71-49)74-47-40(63)36(59)32(55)27(18-51)70-47)17-11-16-23(3)13-9-12-22(2)14-10-15-24(4)20-66-46-42(65)43(31(54)26(6)69-46)73-48-41(64)37(60)34(57)29(72-48)21-67-45-39(62)35(58)30(53)25(5)68-45/h8,12,15-16,25-49,51-65H,1,9-11,13-14,17-21H2,2-7H3
InChI_3D1S/C50H84O25/c1-8-50(7,75-49-44(38(61)33(56)28(19-52)71-49)74-47-40(63)36(59)32(55)27(18-51)70-47)17-11-16-23(3)13-9-12-22(2)14-10-15-24(4)20-66-46-42(65)43(31(54)26(6)69-46)73-48-41(64)37(60)34(57)29(72-48)21-67-45-39(62)35(58)30(53)25(5)68-45/h8,12,15-16,25-49,51-65H,1,9-11,13-14,17-21H2,2-7H3/b22-12+,23-16+,24-15-/t25-,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+/m0/s1
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DuplicatesChEBI189970
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189970.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189970.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189970.sdf