C24H20FN5O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8UNJ
FormulaC24H20FN5O2S
IUPAC InChI Key
SXJIZCJXAZBVAE-QFIPXVFZSA-N
IUPAC InChI
InChI=1S/C24H20FN5O2S/c1-16-7-13-20(14-8-16)33(31,32)29-23-27-24-26-21(17-5-3-2-4-6-17)15-22(30(24)28-23)18-9-11-19(25)12-10-18/h2-15,22,26H,1H3,(H,28,29)/t22-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1ccc(cc1)S(=O)(=O)N[C]1=[N]=C2N(N=1)[C@@H](C=C(N2)c1ccccc1)c1ccc(cc1)F
Number of atoms53
Net Charge0
Forcefieldmultiple
Molecule ID546011
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 Time0:02:37 (hh:mm:ss)

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