N-(2-Furylmethyl)-2,2,3,3-tetramethylcyclopropanecarboxamide | C13H19NO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)HEIH
FormulaC13H19NO2
IUPAC InChI Key
OWQBKSNEDAEYBI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H19NO2/c1-12(2)10(13(12,3)4)11(15)14-8-9-6-5-7-16-9/h5-7,10H,8H2,1-4H3,(H,14,15)
IUPAC Name
N-(furan-2-ylmethyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
Common NameN-(2-Furylmethyl)-2,2,3,3-tetramethylcyclopropanecarboxamide
Canonical SMILES (Daylight)
CC1(C)C(C1(C)C)C(=O)NCc1occc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID329622
ChemSpider ID566732
ChEMBL ID 1597747
Visibility Public
Molecule Tags

Format

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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Fragment-Based Charges

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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) 2000 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 Time17:00:47 (hh:mm:ss)

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Calculated Solvation Free Energy

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