C15H20N4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)95UH
FormulaC15H20N4O2S
IUPAC InChI Key
DJUZIXSVNPLOEH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H20N4O2S/c1-18-15(4-8-17-18)14-11-13(3-7-16-14)12-5-9-19(10-6-12)22(2,20)21/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cn1nccc1[C]1=[N]=CC=C(C=1)C1CCN(CC1)S(=O)(=O)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1633476
ChEMBL ID 3448917
Visibility Public
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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 Time1:55:42 (hh:mm:ss)

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