C13H17FN2O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)QLB1
FormulaC13H17FN2O3
IUPAC InChI Key
DVEYGPGNYTYIHB-GFCCVEGCSA-N
IUPAC InChI
InChI=1S/C13H17FN2O3/c1-9(17)16-12(8-19-2)13(18)15-7-10-5-3-4-6-11(10)14/h3-6,12H,7-8H2,1-2H3,(H,15,18)(H,16,17)/t12-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC[C@H](C(=O)NCc1ccccc1F)NC(=O)C
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID369710
ChEMBL ID 566822
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 Time22:06:28 (hh:mm:ss)

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Calculated Solvation Free Energy

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