C21H23N7O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)B59Q
FormulaC21H23N7O2S
IUPAC InChI Key
OGOPNSFBMVWWJJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H24N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-8,10-12,24H,9H2,1-4H3,(H2,22,29,30)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NS(=O)(=O)c1cc(ccc1C)N[C]1=[N]=CCC(=[N]=1)N(c1cc2nn(C)c(c2cc1)C)C
Number of atoms54
Net Charge0
Forcefieldmultiple
Molecule ID313640
ChEMBL ID 477772
Clinial Phase (ChEMBL) 4
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 Time34 days, 22:59:59 (hh:mm:ss)

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