C16H21N4O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZZAH
FormulaC16H21N4O3S
IUPAC InChI Key
OUVQNRHVACUNRS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H21N4O3S/c1-20(6-7-21)9-10-2-4-11(5-3-10)13-8-12(14(17)22)15(24-13)19-16(18)23/h2-5,8,20-21H,6-7,9H2,1H3,(H2,17,22)(H3,18,19,23)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCC[NH](Cc1ccc(cc1)c1sc(c(c1)C(=O)N)NC(=O)N)C
Number of atoms45
Net Charge1
Forcefieldmultiple
Molecule ID1781040
ChEMBL ID 452274
Visibility Public
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1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4:53:52 (hh:mm:ss)

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