C12H13FN6OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7D3D
FormulaC12H13FN6OS
IUPAC InChI Key
CCDOQUAFUZWSAE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H13FN6OS/c13-8-3-1-7(2-4-8)5-16-9(20)6-21-12-18-10(14)17-11(15)19-12/h1-4H,5-6,14-15H2,(H,16,20)
IUPAC Name
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
Common Name
Canonical SMILES (Daylight)
O=C(CS[C]1=[N]=[C](=[N]=[C](=[N]=1)N)N)NCc1ccc(cc1)F
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274841
ChEMBL ID 506172
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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 12:18:14 (hh:mm:ss)

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