(3S)-1-[(2S)-2-Hydroxy-2-phenylethyl]-3-piperidinol | C13H19NO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GKCB
FormulaC13H19NO2
IUPAC InChI Key
UXDSNEZYZXMQEY-QWHCGFSZSA-N
IUPAC InChI
InChI=1S/C13H19NO2/c15-12-7-4-8-14(9-12)10-13(16)11-5-2-1-3-6-11/h1-3,5-6,12-13,15-16H,4,7-10H2/t12-,13+/m0/s1
IUPAC Name
(3S)-1-[(2S)-2-hydroxy-2-phenylethyl]piperidin-3-ol
Common Name(3S)-1-[(2S)-2-Hydroxy-2-phenylethyl]-3-piperidinol
Canonical SMILES (Daylight)
O[C@@H]1CN(CCC1)C[C@@H](O)c1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326313
ChemSpider ID5031695
ChEMBL ID 1493108
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 Time22:28:12 (hh:mm:ss)

ATB Pipeline Setting

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