C17H17N6O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)W0PX
FormulaC17H17N6O2S
IUPAC InChI Key
ZOJWENRTQAHMSF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H19N6O2S/c1-10-16(26-11(2)19-10)13-7-8-18-17(21-13)20-12-5-6-14(22(3)4)15(9-12)23(24)25/h5-9,16H,1-4H3,(H,18,20)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=N(=O)c1cc(ccc1N(C)C)N[C]1=NC=CC(=[N]=1)[C@@H]1SC(=[N]=C1C)C
Number of atoms43
Net Charge-1
Forcefieldmultiple
Molecule ID1769113
ChEMBL ID 295484
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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Topology History

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 Time3:38:06 (hh:mm:ss)

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