N-[(1R,2S)-1-(4-Acetylphenyl)-1,3-dihydroxy-2-propanyl]-2,2-dichloroacetamide | C13H15Cl2NO4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)71YI
FormulaC13H15Cl2NO4
IUPAC InChI Key
PKUBDVAOXLEWBF-WDEREUQCSA-N
IUPAC InChI
InChI=1S/C13H15Cl2NO4/c1-7(18)8-2-4-9(5-3-8)11(19)10(6-17)16-13(20)12(14)15/h2-5,10-12,17,19H,6H2,1H3,(H,16,20)/t10-,11+/m0/s1
IUPAC Name
N-[(1R,2S)-1-(4-acetylphenyl)-1,3-dihydroxypropan-2-yl]-2,2-dichloroacetamide
Common NameN-[(1R,2S)-1-(4-Acetylphenyl)-1,3-dihydroxy-2-propanyl]-2,2-dichloroacetamide
Canonical SMILES (Daylight)
OC[C@@H]([C@@H](c1ccc(cc1)C(=O)C)O)NC(=O)C(Cl)Cl
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID337995
ChemSpider ID2297345
ChEMBL ID 2104083
Visibility Public
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Force Field Parameters

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:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 3:55:55 (hh:mm:ss)

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