C10H17N3O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PGPW
FormulaC10H17N3O4S
IUPAC InChI Key
XSEUPEZFRTZZIZ-HRDYMLBCSA-N
IUPAC InChI
InChI=1S/C10H19N3O4S/c1-7(18(2,17)13-6-11)8-3-4-9(12-5-8)10(14,15)16/h3-4,7-9,12-17H,5H2,1-2H3/t7-,8+,9-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H]([S@@](NC#N)(O)C)[C@@H]1CN[C@H](C=C1)C(O)(O)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID598219
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 Time11:43:10 (hh:mm:ss)

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