N-(tert-Butyl)-4-iodo-N-methyl-1-cubanecarboxamide | C14H18INO | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)KCJ5
FormulaC14H18INO
IUPAC InChI Key
YJYUIOSXPDSMKG-XIJANBGRSA-N
IUPAC InChI
InChI=1S/C14H18INO/c1-12(2,3)16(4)11(17)13-5-8-6(13)10-7(13)9(5)14(8,10)15/h5-10H,1-4H3/t5-,6+,7-,8-,9+,10-,13-,14-
IUPAC Name
Common NameN-(tert-Butyl)-4-iodo-N-methyl-1-cubanecarboxamide
Canonical SMILES (Daylight)
CN(C(C)(C)C)C(=O)[C@]12[C@H]3[C@H]4[C@@H]2[C@H]2[C@@H]1[C@@H]3[C@@]42I
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335372
ChemSpider ID331349
ChEMBL ID 1970931
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 Time10:56:34 (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