C17H19N6OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)66HS
FormulaC17H19N6OS
IUPAC InChI Key
VMCDTMZNYRXUBX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H20N6OS/c24-16(14-12-25-17(21-14)23-9-3-6-19-23)20-13-4-1-2-5-15(13)22-10-7-18-8-11-22/h1-6,9H,7-8,10-12,18H2,(H,20,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(C1=[N]=C(SC1)n1cccn1)Nc1ccccc1N1CC[NH2]CC1
Number of atoms44
Net Charge1
Forcefieldmultiple
Molecule ID1748932
ChEMBL ID 2381245
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 Time4:00:14 (hh:mm:ss)

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