C20H15FN6O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)LZWV
FormulaC20H15FN6O3S
IUPAC InChI Key
AKMUFJQWMOXPQX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H18FN6O3S/c21-14-3-1-13(2-4-14)19-18(20(28)24-15-9-11-23-12-10-15)25-26-27(19)16-5-7-17(8-6-16)31(22,29)30/h1-9,11-12,19,26H,10H2,(H,24,28)(H2,22,29,30)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)[C@H]1N(NN=C1C(=O)NC1=CC=[N]=CC1)c1ccc(cc1)S(=O)(=O)N
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID615227
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 Time5:49:31 (hh:mm:ss)

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Calculated Solvation Free Energy

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