C20H16N6S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)72ZS
FormulaC20H16N6S
IUPAC InChI Key
FXLVNAOBWLQCNH-SWKXRBFHSA-N
IUPAC InChI
InChI=1S/C20H19N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,9,11,13-15,18,23H,7-8,10H2/t14?,15-,18?/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#C[C@@H](C1=[N]=C2[C@H](S1)C=CC=C2)C1=[N]=[C](=[N]=CC1)NCC[C@H]1C=CC=[N]=C1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID313647
PDB hetId JN5
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:

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Data

Current Processing StateCompleted
Total Processing Time23:04:56 (hh:mm:ss)

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