CompChem-Database: details for selected entry

ChEBI183042_s0 (97925)

FormulaC44H70O18
MW887.03
InChIKeyJNPONVQKBRADJJ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms132
Number_Heavy_Atoms62
Number_Rings9
Number_Bonds140
Rotat_Bonds17
Unbranched_Chain2
Chiral_Centers26
ONatoms18
HB_Donor9
HB_Acceptor10
OpenEye_HB_Donors9
OpenEye_HB_Acceptors18
Lipinski_HB_Donors9
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP0.57
logP-0.9155
PSA272.98
MR213.45
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-811.62073
PM7_Total_Energy_ev-11666.00172
PM7_Electronic_Energy_ev-157881.59228
PM7_Dipole_Debye4.3754
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.575
PM7_LUMO_Energy_ev0.661
PM7_COSMO_Area_square_ang732.24
PM7_COSMO_Volue_cubic_ang1036.6
PM7_Electron_Affinity_ev-0.661
PM7_Ionization_Energy_ev9.575
PM7_Energy_Gap_ev10.236
PM7_Global_Hardness_ev5.118
PM7_Global_Softness_ev0.19538882375928096
PM7_Chemical_Potential_ev-4.457
PM7_Electronigativity_ev4.457
PM7_Back_Donation_Energy_ev-1.2795
PM7_Electrophilicity_ev1.9406847401328644
OPENEYE_Name(1~{S},2~{R},4~{S},5'~{S},6~{S},7~{R},8~{R},9~{R},12~{R},13~{R},16~{R},18~{R})-16-[(2~{S},3~{S},4~{S},5~{R},6~{S})-4,5-dihydroxy-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-10-one
SMILESC1(=O)CC2C(CCC3C2(CCC(C3)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C7C1(C8C(C9(CCC(CO9)C)OC8C7)C)C
Canonical_SMILESOC[C@@H]1O[C@H](O[C@@H]2[C@@H](O[C@@H]3CC[C@@]4([C@@H](C3)CC[C@H]3[C@H]4CC(=O)[C@@]4([C@@H]3C[C@H]3[C@@H]4[C@@H](C)[C@@]4(O3)CC[C@@H](CO4)C)C)C)O[C@H]([C@@H]([C@@H]2O)O)CO[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O
InChI1/C44H70O18/c1-18-7-10-44(57-15-18)19(2)30-26(62-44)12-24-22-6-5-20-11-21(8-9-42(20,3)23(22)13-29(47)43(24,30)4)58-41-38(61-40-37(54)34(51)32(49)27(14-45)59-40)35(52)33(50)28(60-41)17-56-39-36(53)31(48)25(46)16-55-39/h18-28,30-41,45-46,48-54H,5-17H2,1-4H3
InChI_3D1S/C44H70O18/c1-18-7-10-44(57-15-18)19(2)30-26(62-44)12-24-22-6-5-20-11-21(8-9-42(20,3)23(22)13-29(47)43(24,30)4)58-41-38(61-40-37(54)34(51)32(49)27(14-45)59-40)35(52)33(50)28(60-41)17-56-39-36(53)31(48)25(46)16-55-39/h18-28,30-41,45-46,48-54H,5-17H2,1-4H3/t18-,19+,20+,21+,22-,23+,24+,25-,26-,27-,28-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39+,40+,41-,42+,43-,44-/m0/s1
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DuplicatesChEBI183042_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183042_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183042_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183042_s0.sdf