C11H16N2O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YPMF
FormulaC11H16N2O5S
IUPAC InChI Key
QCLATSBPFHHBQC-DJLDLDEBSA-N
IUPAC InChI
InChI=1S/C11H16N2O5S/c1-19-5-6-3-13(11(17)12-10(6)16)9-2-7(15)8(4-14)18-9/h3,7-9,14-15H,2,4-5H2,1H3,(H,12,16,17)/t7-,8+,9+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CSCc1cn([C@H]2C[C@@H]([C@H](O2)CO)O)c(=O)[nH]c1=O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID342107
ChEMBL ID 3142546
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 Time1 day, 5:40:03 (hh:mm:ss)

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