C14H14F4N4O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)T8VY
FormulaC14H14F4N4O2S
IUPAC InChI Key
RAGBVAFIIJNDRZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H14F4N4O2S/c15-9-11(17)14(25(19,23)24)12(18)10(16)13(9)22-6-8(20-21-22)7-4-2-1-3-5-7/h6-7H,1-5H2,(H2,19,23,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1c(N2N=[N]=[C](=C2)C2CCCCC2)c(F)c(c(c1F)S(=O)(=O)N)F
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID763337
Tautomer Group IDNone
ChEMBL ID 3326411
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 Time11:09:33 (hh:mm:ss)

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