(2R)-N-(5-Chloro-2,4-dimethoxyphenyl)tetrahydro-2-furancarboxamide | C13H16ClNO4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)QX6P
FormulaC13H16ClNO4
IUPAC InChI Key
PJOLWUAXEBXRMQ-SNVBAGLBSA-N
IUPAC InChI
InChI=1S/C13H16ClNO4/c1-17-11-7-12(18-2)9(6-8(11)14)15-13(16)10-4-3-5-19-10/h6-7,10H,3-5H2,1-2H3,(H,15,16)/t10-/m1/s1
IUPAC Name
(2R)-N-(5-chloro-2,4-dimethoxyphenyl)oxolane-2-carboxamide
Common Name(2R)-N-(5-Chloro-2,4-dimethoxyphenyl)tetrahydro-2-furancarboxamide
Canonical SMILES (Daylight)
COc1cc(OC)c(cc1NC(=O)[C@H]1CCCO1)Cl
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320467
ChemSpider ID776681
ChEMBL ID 1309564
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 Time8:53:58 (hh:mm:ss)

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