C14H11FN4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)H85W
FormulaC14H11FN4O
IUPAC InChI Key
TVRRGPHGQBARDH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H12FN4O/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7,12H,16-17H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)Oc1cccc2=[N]=[C](=[N]=[C](=c12)N)N
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID181109
ChEMBL ID 251046
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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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 Time18 days, 13:10:32 (hh:mm:ss)

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