C13H12ClFN4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FL29
FormulaC13H12ClFN4O
IUPAC InChI Key
WAIUEVIYYBFYEE-VIFPVBQESA-N
IUPAC InChI
InChI=1S/C13H15ClFN4O/c14-13-11(19-8-16-3-2-12(19)15)5-10(6-18-13)20-7-9-1-4-17-9/h2-3,5-6,9H,1,4,7-8,17H2/t9-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FC1=CC=NCN1c1cc(OC[C@@H]2CC[NH2]2)cnc1Cl
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID231284
ChEMBL ID 309292
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)

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Calculated Solvation Free Energy

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