C16H20N4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)39KC
FormulaC16H20N4O2S
IUPAC InChI Key
AHFNQAAJAUFSHD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H20N4O2S/c1-3-20-10-13(11(2)18-20)16(22)19-7-4-12(5-8-19)14(21)15-17-6-9-23-15/h6,9-10,12H,3-5,7-8H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCn1cc(c(n1)C)C(=O)N1CCC(CC1)C(=O)C1=[N]=[CH]=CS1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713793
ChEMBL ID 578468
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 Time2:54:04 (hh:mm:ss)

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