C22H31N6O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VLXO
FormulaC22H31N6O4S
IUPAC InChI Key
MOGIIYZFFCCJEF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H32N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14,20,26H,5-7,10-13H2,1-4H3,(H,24,29)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCC1=NN([C@H]2C1=[N]=C(NC2=O)c1cc(ccc1OCC)[S+2](=[O-])(=[O-])N1CC[N@H+](CC1)C)C
Number of atoms64
Net Charge-1
Forcefieldmultiple
Molecule ID29987
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 Time3:01:14 (hh:mm:ss)

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