C12H13FN6O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WE9X
FormulaC12H13FN6O2
IUPAC InChI Key
PRHRIAXIQFPWGU-MRVPVSSYSA-N
IUPAC InChI
InChI=1S/C12H14FN6O2/c13-7-3-1-6(2-4-7)8(5-19(20)21)9-10(14)17-12(16)18-11(9)15/h1-4,8-9H,5,14-16H2/t8-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-][N+](=O)C[C@@H](C1=[C](=[N]=[C](=[N]=C1N)N)N)c1ccc(cc1)F
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID298893
ChEMBL ID 3319008
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 Time1 day, 13:56:14 (hh:mm:ss)

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