C17H18N4O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8000
FormulaC17H18N4O3S
IUPAC InChI Key
ZYXGPTZXZRHECV-UNOMPAQXSA-N
IUPAC InChI
InChI=1S/C17H19N4O3S/c1-2-24-16-9-5-13(6-10-16)11-18-17(25)20-19-12-14-3-7-15(8-4-14)21(22)23/h3-10,12H,2,11H2,1H3,(H,22,23)(H2,18,20,25)/b19-12-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOc1ccc(cc1)CNC(=S)N/N=C\c1ccc(cc1)[N+](=O)[O-]
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741577
ChEMBL ID 1976754
Visibility Public
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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:38:04 (hh:mm:ss)

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