C8H12N2O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7KV5
FormulaC8H12N2O3S
IUPAC InChI Key
LDLLDEHFFILHOV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H16N2O3S/c1-2-9-5-6-10(8-9)4-3-7-14(11,12)13/h2,5-6,11-13H,1,3-4,7-8H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=CN1C=CN(C1)CCCS(O)(O)O
Number of atoms26
Net Charge0
Forcefieldmultiple
Molecule ID1727216
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 Time2:08:16 (hh:mm:ss)

Calculated Solvation Free Energy

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