C23H28N6O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MG4S
FormulaC23H28N6O4S
IUPAC InChI Key
WRJKBUOBXVBXMF-PWRODBHTSA-N
IUPAC InChI
InChI=1S/C23H28N6O4S/c1-3-24-22(31)25-18-6-4-5-17(11-18)21-32-19(14-34-23-26-27-28-29(23)2)12-20(33-21)16-9-7-15(13-30)8-10-16/h4-11,19-21,30H,3,12-14H2,1-2H3,(H2,24,25,31)/t19-,20+,21+/m0/s1
IUPAC Name
3-ethyl-1-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]urea
Common Name
Canonical SMILES (Daylight)
CCNC(=O)Nc1cccc(c1)[C@@H]1O[C@H](CSc2nnnn2C)C[C@@H](O1)c1ccc(cc1)CO
Number of atoms62
Net Charge0
Forcefieldmultiple
Molecule ID615269
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 Time0:03:55 (hh:mm:ss)

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