CompChem-Database: details for selected entry

ChEBI182933_s0 (97840)

FormulaC59H96O27
MW1237.39
InChIKeyPDCAFVYIKFVFFL-SBAZTUCQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms182
Number_Heavy_Atoms86
Number_Rings11
Number_Bonds192
Rotat_Bonds28
Unbranched_Chain2
Chiral_Centers34
ONatoms27
HB_Donor15
HB_Acceptor16
OpenEye_HB_Donors15
OpenEye_HB_Acceptors26
Lipinski_HB_Donors15
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP1.01
logP-2.7675
PSA422.05
MR290.923
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1180.70815
PM7_Total_Energy_ev-16515.4642
PM7_Electronic_Energy_ev-269340.99436
PM7_Dipole_Debye10.26821
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.427
PM7_LUMO_Energy_ev0.365
PM7_COSMO_Area_square_ang965.64
PM7_COSMO_Volue_cubic_ang1450.51
PM7_Electron_Affinity_ev-0.365
PM7_Ionization_Energy_ev9.427
PM7_Energy_Gap_ev9.792
PM7_Global_Hardness_ev4.896
PM7_Global_Softness_ev0.2042483660130719
PM7_Chemical_Potential_ev-4.531
PM7_Electronigativity_ev4.531
PM7_Back_Donation_Energy_ev-1.224
PM7_Electrophilicity_ev2.0966054942810457
OPENEYE_Name(2~{S},3~{S},4~{S},5~{R},6~{R})-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3-hydroxy-6-[[(1~{S},2~{R},4~{R},5~{S},8~{R},10~{S},13~{S},14~{S},17~{S},18~{R})-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl]oxy]tetrahydropyran-2-carboxylic acid
SMILESC(=O)(C1C(C(C(C(O1)OC2CCC3(C4CCC56C7CC(CCC7(CO5)C(CC6(C4(CCC3C2(C)C)C)C)O)(C)C)C)OC8C(C(C(C(O8)CO)OC9C(C(C(CO9)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)C)O)O)O)O)O
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O)C(=O)O)O[C@H]2CC[C@@]3([C@H](C2(C)C)CC[C@]2([C@H]3CC[C@]34[C@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI1/C59H96O27/c1-23-32(64)35(67)39(71)49(78-23)85-45-36(68)34(66)25(19-60)79-51(45)83-43-41(73)44(47(74)75)84-52(46(43)86-50-40(72)37(69)42(26(20-61)80-50)82-48-38(70)33(65)24(62)21-76-48)81-31-11-12-55(6)27(54(31,4)5)9-13-56(7)28(55)10-14-59-29-17-53(2,3)15-16-58(29,22-77-59)30(63)18-57(56,59)8/h23-46,48-52,60-73H,9-22H2,1-8H3,(H,74,75)/f/h74H
InChI_3D1S/C59H96O27/c1-23-32(64)35(67)39(71)49(78-23)85-45-36(68)34(66)25(19-60)79-51(45)83-43-41(73)44(47(74)75)84-52(46(43)86-50-40(72)37(69)42(26(20-61)80-50)82-48-38(70)33(65)24(62)21-76-48)81-31-11-12-55(6)27(54(31,4)5)9-13-56(7)28(55)10-14-59-29-17-53(2,3)15-16-58(29,22-77-59)30(63)18-57(56,59)8/h23-46,48-52,60-73H,9-22H2,1-8H3,(H,74,75)/t23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33-,34-,35+,36-,37+,38+,39+,40+,41-,42+,43-,44-,45+,46+,48-,49-,50-,51-,52+,55+,56-,57+,58+,59-/m0/s1
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DuplicatesChEBI182933_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182933_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182933_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182933_s0.sdf