ftaxilide | C16H14NO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)8B3D
FormulaC16H14NO3
IUPAC InChI Key
LLECMGGNFBKPRH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H15NO3/c1-10-6-5-7-11(2)14(10)17-15(18)12-8-3-4-9-13(12)16(19)20/h3-9H,1-2H3,(H,17,18)(H,19,20)
IUPAC Name
2-[(2,6-dimethylphenyl)carbamoyl]benzoic acid
Common Nameftaxilide
Canonical SMILES (Daylight)
OC(=O)c1ccccc1C(=O)Nc1c(C)cccc1C
Number of atoms34
Net Charge-1
Forcefieldmultiple
Molecule ID320403
ChemSpider ID64908
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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time10:26:44 (hh:mm:ss)

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ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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