C31H43N3O49S8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NTO
FormulaC31H43N3O49S8
IUPAC InChI Key
ATLHPUQQRSQGQE-ABRZTLGGSA-N
IUPAC InChI
InChI=1S/C31H59N3O49S8/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56/h5-24,27-40,45-53H,2-4H2,1H3,(H,41,42)(H,43,44)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22-,23+,24-,27+,28-,29-,30-,31-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CO[C@H]1O[C@H](CO[S@](=O)(=[O-])O)[C@H]([C@@H]([C@H]1NS(O)(O)[O-])O)O[C@@H]1O[C@@H](C(=[O-])O)[C@H]([C@@H]([C@H]1O[S@](=O)(=[O-])O)O)O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@H]1NS(O)(O)[O-])O[S@](=O)(=[O-])O)O[C@@H]1O[C@H](C(=[O-])O)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO[S@](=O)(=[O-])O)[C@H]([C@@H]([C@H]1NS(O)(O)[O-])O)O
Number of atoms134
Net Charge-10
Forcefieldmultiple
Molecule ID12110
PDB hetId NTO
Visibility Public
Molecule Tags

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:23:31 (hh:mm:ss)

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