C35H32N3O8S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)KJM7
FormulaC35H32N3O8S
IUPAC InChI Key
BFRQYZVKHYYZBR-QKDODKLFSA-N
IUPAC InChI
InChI=1S/C35H33N3O8S/c39-29(31-30-28(21-47-31)45-16-17-46-30)34(42)37-26(19-23-12-6-2-7-13-23)32(40)36-25(18-22-10-4-1-5-11-22)33(41)38-27(35(43)44)20-24-14-8-3-9-15-24/h1-15,21,25-27H,16-20H2,(H,36,40)(H,37,42)(H,38,41)(H,43,44)/t25-,26-,27-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C([C@@H](NC(=O)C(=O)c1scc2c1OCCO2)Cc1ccccc1)N[C@H](C(=O)N[C@H](C(=O)[O-])Cc1ccccc1)Cc1ccccc1
Number of atoms79
Net Charge-1
Forcefieldmultiple
Molecule ID701108
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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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 Time0:06:04 (hh:mm:ss)

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