C13H12F2N6O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)39R0
FormulaC13H12F2N6O
IUPAC InChI Key
FSWUURKZUHRTMX-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C13H14F2N6O/c14-9-1-2-11(12(15)3-9)13(22,4-10-5-17-20-19-10)6-21-8-16-7-18-21/h1-3,7-8,17,20,22H,4-6H2/t13-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc(c(c1)F)[C@](C[C]1=CNN=[N]=1)(CN1C=[N]=[CH]=N1)O
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274650
ChEMBL ID 503715
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 Time1 day, 13:47:13 (hh:mm:ss)

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