C36H72O12S12 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)AX9K
FormulaC36H72O12S12
IUPAC InChI Key
LYUPUVNCEXNFDK-NJSGLDBRSA-N
IUPAC InChI
InChI=1S/C36H72O12S12/c37-25(14-50-2-1-49)26(38)15-51-3-4-52-16-27(39)28(40)17-53-5-6-54-18-29(41)30(42)19-55-7-8-56-20-31(43)32(44)21-57-9-10-58-22-33(45)34(46)23-59-11-12-60-24-35(47)36-13-48-36/h25-47,49H,1-24H2/t25-,26+,27-,28+,29-,30+,31-,32+,33-,34+,35-,36+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H]([C@H](CSCCSC[C@H]([C@H](CSCCSC[C@H]([C@H](CSCCS)O)O)O)O)O)CSCCSC[C@@H]([C@@H](CSCCSC[C@@H]([C@@H](CSCCSC[C@@H]([C@H]1CO1)O)O)O)O)O
Number of atoms132
Net Charge0
Forcefieldmultiple
Molecule ID569260
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:15:08 (hh:mm:ss)

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