C15H16N4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5O9U
FormulaC15H16N4O
IUPAC InChI Key
IFMSLEJMFHOWPL-NSHDSACASA-N
IUPAC InChI
InChI=1S/C15H16N4O/c1-2-11-9-14(20)17-18-15(11)12-3-5-13(6-4-12)19-8-7-16-10-19/h3-8,10-11H,2,9H2,1H3,(H,17,20)/t11-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@H]1CC(=O)NN=C1c1ccc(cc1)N1C=[N]=[CH]=C1
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID350774
ChEMBL ID 30362
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, 11:40:03 (hh:mm:ss)

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