C7H12NS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GLXU
FormulaC7H12NS
IUPAC InChI Key
YXQMXWUIABOREB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C7H12NS/c9-6-3-7-1-4-8-5-2-7/h1-2,4-5,7,9H,3,6,8H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
SCC[C@@H]1C=C[NH2]C=C1
Number of atoms21
Net Charge1
Forcefieldmultiple
Molecule ID1670868
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 Time0:44:03 (hh:mm:ss)

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