C17H14N4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4VET
FormulaC17H14N4S
IUPAC InChI Key
MOMINPNNTHYBBO-LDADJPATSA-N
IUPAC InChI
InChI=1S/C17H14N4S/c22-17(20-14-7-2-1-3-8-14)21-18-12-15-11-10-13-6-4-5-9-16(13)19-15/h1-12H,(H2,20,21,22)/b18-12+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
S=C(Nc1ccccc1)N/N=C/[C]1=CC=c2c(=[N]=1)cccc2
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID371178
ChEMBL ID 1094607
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 Time1 day, 20:56:07 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

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