C32H31NO9S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UUDC
FormulaC32H31NO9S
IUPAC InChI Key
COYXTUYFOFYRRO-JGKYFVTMSA-N
IUPAC InChI
InChI=1S/C32H31NO9S/c34-14-24-27(36)28(37)29(38)32(42-24)41-15-17-8-10-19(11-9-17)26-21(12-20-6-3-5-18-4-1-2-7-22(18)20)13-25(35)33-23(31(39)40)16-43-30(26)33/h1-11,13,23-24,27-29,32,34,36-38H,12,14-16H2,(H,39,40)/t23-,24+,27-,28+,29-,32-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@H](OCc2ccc(cc2)c2c(Cc3cccc4c3cccc4)cc(=O)n3c2SC[C@H]3C(=O)O)[C@H]([C@@H]([C@H]1O)O)O
Number of atoms74
Net Charge0
Forcefieldmultiple
Molecule ID33357
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:11:02 (hh:mm:ss)

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