C17H24N5OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7CTX
FormulaC17H24N5OS
IUPAC InChI Key
ISYSEBQDDUHRRU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H24N5OS/c23-16(20-17-21-19-13-24-17)18-11-14-7-3-4-8-15(14)12-22-9-5-1-2-6-10-22/h3-4,7-8,13,22H,1-2,5-6,9-12H2,(H2,18,20,21,23)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(Nc1nncs1)NCc1ccccc1C[NH]1CCCCCC1
Number of atoms48
Net Charge1
Forcefieldmultiple
Molecule ID2031198
ChEMBL ID 3458467
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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 Time2:18:03 (hh:mm:ss)

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