C23H19N3O6S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BM1G
FormulaC23H19N3O6S2
IUPAC InChI Key
ZDOPULPHJIBVJX-HJSBDDGSSA-N
IUPAC InChI
InChI=1S/C23H21N3O6S2/c27-19(28)9-8-17(22(31)32)25-20(29)15-2-1-3-16(11-15)24-12-14-6-4-13(5-7-14)10-18-21(30)26-23(33)34-18/h1-7,10-11,17,24H,8-9,12H2,(H,25,29)(H,27,28)(H,31,32)(H,26,30,33)/b18-10+/t17-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(O)CC[C@@H](NC(=O)c1cc(ccc1)NCc1ccc(cc1)/C=C\1/SC(=S)NC1=O)C(=O)O
Number of atoms53
Net Charge-2
Forcefieldmultiple
Molecule ID251144
Visibility Public
Molecule Tags

Format

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:03:06 (hh:mm:ss)

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