(1S)-2-Phenoxy-1-[(2R)-2-piperidinyl]ethanol | C13H19NO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)EUBF
FormulaC13H19NO2
IUPAC InChI Key
XYXMJNFELPKDTE-CHWSQXEVSA-N
IUPAC InChI
InChI=1S/C13H19NO2/c15-13(12-8-4-5-9-14-12)10-16-11-6-2-1-3-7-11/h1-3,6-7,12-15H,4-5,8-10H2/t12-,13-/m1/s1
IUPAC Name
Common Name(1S)-2-Phenoxy-1-[(2R)-2-piperidinyl]ethanol
Canonical SMILES (Daylight)
O[C@H](COc1ccccc1)[C@@H]1NCCCC1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID306575
ChemSpider ID10219829
ChEMBL ID 67331
Visibility Public
Molecule Tags

Force Field Parameters

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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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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 12:36:38 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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