N-{3-[(1S)-1-Hydroxyethyl]phenyl-3-methylbutanamide | C13H19NO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)P75F
FormulaC13H19NO2
IUPAC InChI Key
PDBKPJJINJEZOL-JTQLQIEISA-N
IUPAC InChI
InChI=1S/C13H19NO2/c1-9(2)7-13(16)14-12-6-4-5-11(8-12)10(3)15/h4-6,8-10,15H,7H2,1-3H3,(H,14,16)/t10-/m0/s1
IUPAC Name
Common NameN-{3-[(1S)-1-Hydroxyethyl]phenyl-3-methylbutanamide
Canonical SMILES (Daylight)
CC(CC(=O)Nc1cccc(c1)[C@@H](O)C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320400
ChemSpider ID742191
ChEMBL ID 1308207
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.

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Data

Current Processing StateCompleted
Total Processing Time5:13:17 (hh:mm:ss)

ATB Pipeline Setting

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