C14H16BrFN6O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6CL4
FormulaC14H16BrFN6O3S
IUPAC InChI Key
QFLXSVYNVYBSPQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H16BrFN6O3S/c15-9-7-8(1-2-10(9)16)19-14(20-24)12-13(22-25-21-12)18-5-4-17-11(23)3-6-26/h1-2,7,24,26H,3-6H2,(H,17,23)(H,18,22)(H,19,20)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
SCCC(=O)NCCNc1nonc1/C(=N/O)/Nc1ccc(c(c1)Br)F
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID358343
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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time21:48:47 (hh:mm:ss)

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