Molecule Type | heteromolecule |
Residue Name (RNME) | JTZ |
Formula | C15H24NO2 |
IUPAC InChI Key | NAIITKCQJCTABH-AWEZNQCLSA-N |
IUPAC InChI | InChI=1S/C15H24NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,17H,1,7,10-11,16H2,2-3H3/t14-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C=CCc1ccccc1OC[C@H](C[NH2]C(C)C)O |
Number of atoms | 42 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 15235 |
ChemSpider ID | 5298589 |
PDB hetId | JTZ |
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 | 17:39:14 (hh:mm:ss) |
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