C36H31N3O12S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)WIXJ
FormulaC36H31N3O12S2
IUPAC InChI Key
POIKPOKDKSOLIB-VABKMULXSA-N
IUPAC InChI
InChI=1S/C36H33N3O12S2/c40-25(41)17-23(36(46)47)39-34(44)21(15-19-7-3-1-4-8-19)37-33(43)22(16-20-9-5-2-6-10-20)38-35(45)26(42)30-28-29(51-14-13-50-28)32(53-30)31-27-24(18-52-31)48-11-12-49-27/h1-10,18,21-23H,11-17H2,(H,37,43)(H,38,45)(H,39,44)(H,40,41)(H,46,47)/t21-,22-,23-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-]C(=O)C[C@@H](C(=O)[O-])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(=O)c1sc(c2c1OCCO2)c1scc2c1OCCO2)Cc1ccccc1)Cc1ccccc1
Number of atoms84
Net Charge-2
Forcefieldmultiple
Molecule ID701107
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 Time4:51:04 (hh:mm:ss)

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