(3S)-3-Methyl-1-[(2-nitrophenyl)sulfonyl]piperidine | C12H16N2O4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)B3H5
FormulaC12H16N2O4S
IUPAC InChI Key
MDPQBMHCNFGKNS-JTQLQIEISA-N
IUPAC InChI
InChI=1S/C12H17N2O4S/c1-10-5-4-8-13(9-10)19(17,18)12-7-3-2-6-11(12)14(15)16/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,15,16)/t10-/m0/s1
IUPAC Name
Common Name(3S)-3-Methyl-1-[(2-nitrophenyl)sulfonyl]piperidine
Canonical SMILES (Daylight)
C[C@H]1CCCN(C1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326449
ChemSpider ID1567230
ChEMBL ID 1497827
Visibility Public
Molecule Tags

Force Field Parameters

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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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) 1000 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 Time1 day, 15:28:00 (hh:mm:ss)

ATB Pipeline Setting

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