C14H16NO23S5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GNGN
FormulaC14H16NO23S5
IUPAC InChI Key
QZHHSMKTOXUCBN-IUCAKERBSA-N
IUPAC InChI
InChI=1S/C14H23NO23S5/c1-32-14(16)12-10(33-4-8(37-42(26,27)28)6-35-40(20,21)22)2-3-11(13(12)15-39(17,18)19)34-5-9(38-43(29,30)31)7-36-41(23,24)25/h2-3,8-9,15,17-19H,4-7H2,1H3,(H,20,21,22)(H,23,24,25)(H,26,27,28)(H,29,30,31)/t8-,9-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)c1c(OC[C@H](OS(=O)(=O)[O-])COS(=O)(=O)[O-])ccc(c1NS(O)(O)O)OC[C@H](OS(=O)(=O)[O-])COS(=O)(=O)[O-]
Number of atoms59
Net Charge-5
Forcefieldmultiple
Molecule ID543215
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 Time0:04:10 (hh:mm:ss)

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