1-Methyl-4-piperidinyl4-bromobenzoate | C13H16BrNO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)BVTN
FormulaC13H16BrNO2
IUPAC InChI Key
ISMYNYDNYPBBDJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H16BrNO2/c1-15-8-6-12(7-9-15)17-13(16)10-2-4-11(14)5-3-10/h2-5,12H,6-9H2,1H3
IUPAC Name
(1-methylpiperidin-4-yl) 4-bromobenzoate
Common Name1-Methyl-4-piperidinyl4-bromobenzoate
Canonical SMILES (Daylight)
CN1CCC(CC1)OC(=O)c1ccc(cc1)Br
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249343
ChemSpider ID1637435
ChEMBL ID 1624775
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time19:49:51 (hh:mm:ss)

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