C9H5Cl2FN4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Q9RU
FormulaC9H5Cl2FN4
IUPAC InChI Key
HAJPYAJOLNAUCU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H5Cl2FN4/c10-7-14-8(11)16-9(15-7)13-6-3-1-2-5(12)4-6/h1-4,13H
IUPAC Name
4,6-dichloro-N-(3-fluorophenyl)-1,3,5-triazin-2-amine
Common Name
Canonical SMILES (Daylight)
Fc1cccc(c1)N[C]1=[N]=[C](=[N]=[C](=[N]=1)Cl)Cl
Number of atoms21
Net Charge0
Forcefieldmultiple
Molecule ID53382
ChEMBL ID 1718820
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:

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Data

Current Processing StateCompleted
Total Processing Time3 days, 6:15:40 (hh:mm:ss)

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