C15H19N5O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)I10P
FormulaC15H19N5O4S
IUPAC InChI Key
BGIDOLBUYDQHPD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H19N5O4S/c1-4-16-14(21)19-25(23,24)13-7-5-12(6-8-13)17-15(22)20-11(3)9-10(2)18-20/h5-9H,4H2,1-3H3,(H,17,22)(H2,16,19,21)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCNC(=O)NS(=O)(=O)c1ccc(cc1)NC(=O)n1nc(cc1C)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769120
ChEMBL ID 46991
Visibility Public
Molecule Tags

Format

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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 Time3:48:03 (hh:mm:ss)

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