Molecule Type | heteromolecule |
Residue Name (RNME) | KCJ5 |
Formula | C14H18INO |
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 Name | N-(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 atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335372 |
ChemSpider ID | 331349 |
ChEMBL ID | 1970931 |
Visibility | Public |
Molecule Tags |
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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: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 10:56:34 (hh:mm:ss) |
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