C20H29NO6S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)OSEC
FormulaC20H29NO6S
IUPAC InChI Key
SWKWGNOJFLFKHX-MANSERQUSA-N
IUPAC InChI
InChI=1S/C20H30NO6S/c1-21(10-5-11-28(24,25)26)16-8-9-17(21)13-18(12-16)27-20(23)19(14-22)15-6-3-2-4-7-15/h2-4,6-7,16-19,22H,5,8-14H2,1H3,(H,24,25,26)/t16-,17+,18+,19-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N@@+]2(C)CCCS(=O)(=O)[O-]
Number of atoms57
Net Charge0
Forcefieldmultiple
Molecule ID568937
ChEMBL ID 2105491
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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Topology History

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 days, 10:32:55 (hh:mm:ss)

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