C11H21NS3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)J8GL
FormulaC11H21NS3
IUPAC InChI Key
HPWDEMOJNYTTFK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H21NS3/c1-3-12(4-2)11(13)15-14-10-8-6-5-7-9-10/h10H,3-9H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCN(C(=S)SSC1CCCCC1)CC
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID371196
ChEMBL ID 1099261
Visibility Public
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Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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:

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Data

Current Processing StateCompleted
Total Processing Time19:36:46 (hh:mm:ss)

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