C15H18N6O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GH31
FormulaC15H18N6O4S
IUPAC InChI Key
PNQRNOBGZBWXSL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H19N6O4S/c16-13(23)12-9-4-1-2-5-10(9)26-14(12)18-11(22)6-3-7-20-8-17-15(19-20)21(24)25/h8H,1-7H2,(H2,16,23)(H,18,22)(H,24,25)
IUPAC Name
2-[4-(3-nitro-1,2,4-triazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Common Name
Canonical SMILES (Daylight)
O=C(Nc1sc2c(c1C(=O)N)CCCC2)CCCN1C=[N]=[C](=N1)[N+](=O)[O-]
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805253
ChEMBL ID 1595988
Visibility Public
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Format

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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
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Data

Current Processing StateCompleted
Total Processing Time11:14:05 (hh:mm:ss)

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