C16H24N4S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZUAY
FormulaC16H24N4S
IUPAC InChI Key
BWCRKQOXWORWBI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H24N4S/c1-18-7-15(6-17-18)9-20-12-16(13-20)3-4-19(11-16)8-14-2-5-21-10-14/h2,5-7,10,19-20H,3-4,8-9,11-13H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cn1ncc(c1)C[NH]1CC2(C1)CC[NH](C2)Cc1cscc1
Number of atoms45
Net Charge2
Forcefieldmultiple
Molecule ID1756810
ChEMBL ID 3442566
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

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) 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.
Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time3:28:03 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use