N-[5-(2-Biphenylyl)-1,3,4-thiadiazol-2-yl]ethanimidamide | C16H14N4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)76TC
FormulaC16H14N4S
IUPAC InChI Key
PAEBFMYBIMNXQL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H14N4S/c1-11(17)18-16-20-19-15(21-16)14-10-6-5-9-13(14)12-7-3-2-4-8-12/h2-10H,1H3,(H2,17,18,20)
IUPAC Name
Common NameN-[5-(2-Biphenylyl)-1,3,4-thiadiazol-2-yl]ethanimidamide
Canonical SMILES (Daylight)
CC(=N)Nc1nnc(s1)c1ccccc1c1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303783
ChemSpider ID23111873
ChEMBL ID 12058
Visibility Public
Molecule Tags

Force Field Parameters

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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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) 1000 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, 18:30:50 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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