C13H16N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6UAL
FormulaC13H16N4O2
IUPAC InChI Key
WFQDFUPKCQYREA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H17N4O2/c1-19-12-5-3-2-4-11(12)17-13(18)15-7-6-10-8-14-9-16-10/h2-5,9,14H,6-8H2,1H3,(H2,15,17,18)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccccc1NC(=O)NCCC1=[N]=CNC1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID306525
ChEMBL ID 440678
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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Topology History

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, 11:12:57 (hh:mm:ss)

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Calculated Solvation Free Energy

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