CompChem-Database: details for selected entry

ChEBI177582 (93842)

FormulaC58H94O26
MW1207.37
InChIKeyKVKRFLVYJLIZFD-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms178
Number_Heavy_Atoms84
Number_Rings11
Number_Bonds188
Rotat_Bonds27
Unbranched_Chain2
Chiral_Centers34
ONatoms26
HB_Donor14
HB_Acceptor14
OpenEye_HB_Donors14
OpenEye_HB_Acceptors26
Lipinski_HB_Donors14
Lipinski_HB_Acceptors26
Lipinski_Violations3
XLogP30
XLogP-0
logP-2.7182
PSA393.98
MR285.513
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1134.01807
PM7_Total_Energy_ev-16070.02549
PM7_Electronic_Energy_ev-269050.64127
PM7_Dipole_Debye4.42553
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.171
PM7_LUMO_Energy_ev0.353
PM7_COSMO_Area_square_ang893.34
PM7_COSMO_Volue_cubic_ang1432.15
PM7_Electron_Affinity_ev-0.353
PM7_Ionization_Energy_ev9.171
PM7_Energy_Gap_ev9.524
PM7_Global_Hardness_ev4.762
PM7_Global_Softness_ev0.20999580008399832
PM7_Chemical_Potential_ev-4.409
PM7_Electronigativity_ev4.409
PM7_Back_Donation_Energy_ev-1.1905
PM7_Electrophilicity_ev2.0410836833263333
OPENEYE_Name(2~{S},3~{R},4~{R},5~{R},6~{S})-2-[(2~{S},3~{R},4~{S},5~{S})-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-3-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-[[(1~{S},2~{R},5~{R},7~{S},10~{R},11~{R},14~{R},15~{S},16~{S},18~{R},20~{S})-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-7-yl]oxy]tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILESC(=C(C)C)C1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)O
Canonical_SMILESOC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)CO[C@H]([C@@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC[C@H]4[C@@]53CO[C@]3(C5)[C@@H]4[C@@](C)(O)C[C@@H](O3)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI1/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3
InChI_3D1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3/t24-,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-,52-,54-,55+,56-,57-,58-/m0/s1
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DuplicatesChEBI177582
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177582.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177582.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177582.sdf