C5H11NO3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)_I11
FormulaC5H11NO3S
IUPAC InChI Key
QUPBHPOHZAVQIS-ZXPFJRLXSA-N
IUPAC InChI
InChI=1S/C5H12NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3H2,1,6H3,(H,7,8)/t4-,10+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[S@@](=O)CC[C@@H](C(=O)O)[NH3]
Number of atoms21
Net Charge0
Forcefieldmultiple
Molecule ID37
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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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 Time10 days, 14:22:57 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

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