C17H21N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7NFV
FormulaC17H21N3O
IUPAC InChI Key
TUWCMYFZNDEZPG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H21N3O/c1-21-13-15-12-16(20-10-6-3-7-11-20)19-17(18-15)14-8-4-2-5-9-14/h2,4-5,8-9,12H,3,6-7,10-11,13H2,1H3
IUPAC Name
4-(methoxymethyl)-2-phenyl-6-piperidin-1-ylpyrimidine
Common Name
Canonical SMILES (Daylight)
COC[C]1=CC(=[N]=[C](=[N]=1)c1ccccc1)N1CCCCC1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572395
ChEMBL ID 1305382
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 Time1:42:52 (hh:mm:ss)

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