C18H16N4O6S4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)STHA
FormulaC18H16N4O6S4
IUPAC InChI Key
YNVMEIZWBKHXQE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H26N4O6S4/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18/h5-10,17-20,23-28H,3-4H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCN1[C@@H](NN[C@H]2Sc3c(N2CC)ccc(c3)S(O)(O)[O-])Sc2c1ccc(c2)S(O)(O)[O-]
Number of atoms48
Net Charge-2
Forcefieldmultiple
Molecule ID20082
Visibility Public
Molecule Tags

Format

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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 Time19:03:09 (hh:mm:ss)

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