C17H18N2O6S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)G11M
FormulaC17H18N2O6S
IUPAC InChI Key
XBITWWWARBSGDB-CZUORRHYSA-N
IUPAC InChI
InChI=1S/C17H18N2O6S/c1-24-7-10-9-26-16-13(15(21)19(16)14(10)17(22)23)18-12(20)8-25-11-5-3-2-4-6-11/h2-6,13,16H,7-9H2,1H3,(H,18,20)(H,22,23)/t13-,16-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)NC(=O)COc1ccccc1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769124
ChEMBL ID 43883
Visibility Public
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Format

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NMR Parameters

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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4:36:07 (hh:mm:ss)

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