C12H12N6O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9LK2
FormulaC12H12N6O2
IUPAC InChI Key
UZSDHUHTFXDCSR-WLFXYTEPSA-N
IUPAC InChI
InChI=1S/C12H13N6O2/c1-7-9(11(19)20-2)10(8-4-3-5-13-6-8)18-12(14-7)15-16-17-18/h3-6,8,10,19H,1-2H3/b11-9+/t8?,10-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CO/C(=C/1\C(=[N]=[C]2=NN=NN2[C@H]1C1=CC=[CH]=[N]=C1)C)/O
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID207590
ChEMBL ID 1302943
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 Time34 days, 22:59:59 (hh:mm:ss)

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