C20H37O7S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)TX5U
FormulaC20H37O7S
IUPAC InChI Key
DYULOKSKOKNGNV-FGTMMUONSA-N
IUPAC InChI
InChI=1S/C20H40O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18,23-25H,5-15H2,1-4H3/t16-,17+,18-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCC[C@H](COC(=O)C[C@@H](S(O)(O)O)C(=O)OC[C@H](CCCC)CC)CC
Number of atoms65
Net Charge-1
Forcefieldmultiple
Molecule ID545349
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 Time0:03:09 (hh:mm:ss)

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Calculated Solvation Free Energy

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