C20H16N4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)9VJN
FormulaC20H16N4
IUPAC InChI Key
JLJXVTIRVSPQCD-SEJLVSSPSA-N
IUPAC InChI
InChI=1S/C20H16N4/c1-2-21-19-17-13-18(15-9-5-3-6-10-15)24(20(17)23-14-22-19)16-11-7-4-8-12-16/h2-14H,1H3/b21-2-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C/C=N\C1=[N]=[CH]=[N]=[C]2=C1C=C(N2c1ccccc1)c1ccccc1
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1182241
ChEMBL ID 1277635
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:

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Data

Current Processing StateCompleted
Total Processing Time3:08:42 (hh:mm:ss)

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Calculated Solvation Free Energy

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