C24H48O12S12 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7S62
FormulaC24H48O12S12
IUPAC InChI Key
LDASNVWFHPOTCX-BCVIEGNYSA-N
IUPAC InChI
InChI=1S/C24H48O12S12/c25-13(2-38-37)14(26)3-39-40-4-15(27)16(28)5-41-42-6-17(29)18(30)7-43-44-8-19(31)20(32)9-45-46-10-21(33)22(34)11-47-48-12-23(35)24-1-36-24/h13-35,37H,1-12H2/t13-,14+,15-,16+,17-,18+,19-,20+,21-,22+,23+,24+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H]([C@H](CSSC[C@H]([C@H](CSSC[C@H]([C@H](CSS)O)O)O)O)O)CSSC[C@@H]([C@@H](CSSC[C@@H]([C@@H](CSSC[C@H]([C@H]1CO1)O)O)O)O)O
Number of atoms96
Net Charge0
Forcefieldmultiple
Molecule ID569443
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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time0:19:41 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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