Molecule Type | heteromolecule |
Residue Name (RNME) | JBUK |
Formula | C12H21NO |
IUPAC InChI Key | GLCFWAYXPRBRNU-IYKVGLELSA-N |
IUPAC InChI | InChI=1S/C12H21NO/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-11,14H,1-7,13H2/t8-,9+,10-,11-,12-/m1/s1 |
IUPAC Name | (1S)-1-(1-adamantyl)-2-aminoethanol |
Common Name | (1S)-1-[(1R,3S)-Adamantan-1-yl]-2-aminoethanol |
Canonical SMILES (Daylight) | NC[C@@H](O)[C@@]12C[C@H]3C[C@@H](C1)C[C@H](C3)C2 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 304031 |
ChemSpider ID | 57302013 |
ChEMBL ID | 278058 |
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 | 22:52:58 (hh:mm:ss) |
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