C14H14FN3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)HCK1
FormulaC14H14FN3O
IUPAC InChI Key
RUDMEKJIYLAUCV-JTQLQIEISA-N
IUPAC InChI
InChI=1S/C14H15FN3O/c1-10(11-2-4-13(15)5-3-11)17-18-14(19)12-6-8-16-9-7-12/h2-6,8-10,17H,7H2,1H3,(H,18,19)/t10-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)[C@@H](NNC(=O)C1=CC=[N]=[CH]=C1)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID234919
ChEMBL ID 372272
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 Time34 days, 22:59:59 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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