C19H23NO | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)6F3D
FormulaC19H23NO
IUPAC InChI Key
OZLQARGLUWUGML-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H23NO/c1-20-13-11-19(21,12-14-20)18-9-7-17(8-10-18)15-16-5-3-2-4-6-16/h2-10,21H,11-15H2,1H3
IUPAC Name
1-methyl-4-[4-(phenylmethyl)phenyl]piperidin-4-ol
Common Name
Canonical SMILES (Daylight)
CN1CCC(CC1)(O)c1ccc(cc1)Cc1ccccc1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1825318
ChEMBL ID 3250693
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 Time1:08:21 (hh:mm:ss)

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