aldicarb | C7H14N2O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CH7D
FormulaC7H14N2O2S
IUPAC InChI Key
NJTRRPYCYAXGTO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C7H16N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h9H,5H2,1-4H3,(H,8,10)
IUPAC Name
Common Namealdicarb
Canonical SMILES (Daylight)
CNC(=O)ONCC(SC)(C)C
Number of atoms26
Net Charge0
Forcefieldmultiple
Molecule ID1960758
ChemSpider ID2002
ChEMBL ID 3182309
Visibility Public
Molecule Tags amide ATB3.0 validation Mobley et al. oxime thioether

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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:04:22 (hh:mm:ss)

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