C12H21N5O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LZLZ
FormulaC12H21N5O4S
IUPAC InChI Key
YDBWMRVADRFRKG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H21N5O4S/c1-15(2)22(18,19)17-7-5-16(6-8-17)12-13-10(20-3)9-11(14-12)21-4/h9H,5-8H2,1-4H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC1=[N]=[C](=[N]=[C](=C1)OC)N1CCN(CC1)S(=O)(=O)N(C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713635
ChEMBL ID 565380
Visibility Public
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Format

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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 Time1:39:20 (hh:mm:ss)

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