Molecule Type | heteromolecule |
Residue Name (RNME) | 66E9 |
Formula | C12H21NO |
IUPAC InChI Key | PMYOTYGUOQXFBP-CDECOKDKSA-N |
IUPAC InChI | InChI=1S/C12H22NO/c1-13(2,14)12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11,14H,3-8H2,1-2H3/t9-,10+,11-,12- |
IUPAC Name | N,N-dimethyladamantan-1-amine oxide |
Common Name | Adamantan-1-yl(dimethyl)amineoxide |
Canonical SMILES (Daylight) | [O-][N+]([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)(C)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335650 |
ChemSpider ID | 347218 |
ChEMBL ID | 1979058 |
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 | 13:44:40 (hh:mm:ss) |
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