N-(2-Methoxybenzyl)cyclobutanecarboxamide | C13H17NO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)VOTP
FormulaC13H17NO2
IUPAC InChI Key
XSKLWOJKWFIIIN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H17NO2/c1-16-12-8-3-2-5-11(12)9-14-13(15)10-6-4-7-10/h2-3,5,8,10H,4,6-7,9H2,1H3,(H,14,15)
IUPAC Name
N-[(2-methoxyphenyl)methyl]cyclobutanecarboxamide
Common NameN-(2-Methoxybenzyl)cyclobutanecarboxamide
Canonical SMILES (Daylight)
COc1ccccc1CNC(=O)C1CCC1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID248111
ChemSpider ID726131
ChEMBL ID 1576831
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) >500 500 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 Time2 days, 8:02:05 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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