C19H19FN6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)A05B
FormulaC19H19FN6
IUPAC InChI Key
QCOSGNUSMGWGRF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H21FN6/c1-14-21-9-10-25(14)12-11-24(2)19-13-17(15-5-3-4-6-16(15)20)23-18-7-8-22-26(18)19/h3-6,8-9,13H,7,10-12H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN(C1=CC(=[N]=C2N1N=CC2)c1ccccc1F)CCN1CC=[N]=C1C
Number of atoms45
Net Charge0
Forcefieldmultiple
Molecule ID545833
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 Time22:32:07 (hh:mm:ss)

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Calculated Solvation Free Energy

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