C16H16N6O4S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8MKO
FormulaC16H16N6O4S2
IUPAC InChI Key
IFILBHDDPOBAQB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H16N6O4S2/c1-9-19-21-15(28-9)18-12(23)8-27-16-22-20-13(26-16)7-17-14(24)10-3-5-11(25-2)6-4-10/h3-6H,7-8H2,1-2H3,(H,17,24)(H,18,21,23)
IUPAC Name
4-methoxy-N-[[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)C(=O)NCc1nnc(o1)SCC(=O)Nc1nnc(s1)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1801133
ChEMBL ID 1510734
Visibility Public
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Format

Molecular Dynamics (MD) Files

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:43:21 (hh:mm:ss)

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