(1Z,1'Z)-1,1'-(3,3,6,6-Tetramethyl-4,5-thiepanediylidene)dihydrazine | C10H20N4S | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)QUIH
FormulaC10H20N4S
IUPAC InChI Key
IYJYMSFBCJIDPX-FNCQTZNRSA-N
IUPAC InChI
InChI=1S/C10H20N4S/c1-9(2)5-15-6-10(3,4)8(14-12)7(9)13-11/h5-6,11-12H2,1-4H3/b13-7+,14-8+
IUPAC Name
(Z)-[(5Z)-5-hydrazinylidene-3,3,6,6-tetramethylthiepan-4-ylidene]hydrazine
Common Name(1Z,1'Z)-1,1'-(3,3,6,6-Tetramethyl-4,5-thiepanediylidene)dihydrazine
Canonical SMILES (Daylight)
N/N=C/1\C(=N/N)\C(C)(C)CSCC1(C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335290
ChemSpider ID5264259
ChEMBL ID 1969350
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time17:06:07 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation