C11H15N7O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)G6EL
FormulaC11H15N7O2S
IUPAC InChI Key
NXYIHVDRAGJXHZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H15N7O2S/c12-9-16-10(13)18-11(17-9)15-6-5-7-1-3-8(4-2-7)21(14,19)20/h1-4,15H,5-6,12-13H2,(H2,14,19,20)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N[C]1=[N]=[C](=[N]=[C](=[N]=1)N)NCCc1ccc(cc1)S(=O)(=O)N
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID358552
ChEMBL ID 364754
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
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Data

Current Processing StateCompleted
Total Processing Time1 day, 12:26:09 (hh:mm:ss)

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