(3R)-1-Methyl-3-piperidinyl2-chlorobenzoate | C13H16ClNO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)TP03
FormulaC13H16ClNO2
IUPAC InChI Key
QHKYGRMPOPQKTQ-SNVBAGLBSA-N
IUPAC InChI
InChI=1S/C13H16ClNO2/c1-15-8-4-5-10(9-15)17-13(16)11-6-2-3-7-12(11)14/h2-3,6-7,10H,4-5,8-9H2,1H3/t10-/m1/s1
IUPAC Name
[(3R)-1-methylpiperidin-3-yl] 2-chlorobenzoate
Common Name(3R)-1-Methyl-3-piperidinyl2-chlorobenzoate
Canonical SMILES (Daylight)
CN1CCC[C@H](C1)OC(=O)c1ccccc1Cl
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249399
ChemSpider ID705866
ChEMBL ID 1625928
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:

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Data

Current Processing StateCompleted
Total Processing Time22:29:53 (hh:mm:ss)

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