C19H31NO6S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2516
FormulaC19H31NO6S
IUPAC InChI Key
FDMUNKXWYMSZIR-NQWKWHCYSA-N
IUPAC InChI
InChI=1S/C19H31NO6S/c1-12-4-5-15-13(2)16(20-8-10-27(21,22)11-9-20)23-17-19(15)14(12)6-7-18(3,24-17)25-26-19/h12-17H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17-,18-,19-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@H]1[C@@H](O[C@H]2[C@@]34[C@H]1CC[C@H]([C@@H]4CC[C@](O2)(OO3)C)C)N1CCS(=O)(=O)CC1
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID568855
ChEMBL ID 516268
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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 days, 9:08:44 (hh:mm:ss)

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