C17H17N3O4S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)5ZGQ
FormulaC17H17N3O4S2
IUPAC InChI Key
OPIYGEOPRPAEHO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H17N3O4S2/c1-2-23-11-5-6-13-14(8-11)26-17(19-13)25-10-15(21)20-16(22)18-9-12-4-3-7-24-12/h3-8H,2,9-10H2,1H3,(H2,18,20,21,22)
IUPAC Name
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide
Common Name
Canonical SMILES (Daylight)
CCOC1=CC=[C]2=[N]=C(SC2=C1)SCC(=O)NC(=O)NCc1ccco1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727240
ChEMBL ID 1494687
Visibility Public
Molecule Tags

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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Topology History

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 Time3:05:45 (hh:mm:ss)

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