Molecule Type | heteromolecule |
Residue Name (RNME) | 1WBN |
Formula | C15H19N |
IUPAC InChI Key | SYUCGKZXQQTLMH-PMOUVXMZSA-N |
IUPAC InChI | InChI=1S/C15H19N/c1-16-9-14-10-5-2-3-6-12(10)15(16)13-8-4-7-11(13)14/h2-3,5-6,11,13-15H,4,7-9H2,1H3/t11-,13+,14-,15+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CN1C[C@H]2c3c([C@@H]1[C@H]1[C@@H]2CCC1)cccc3 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 309353 |
ChEMBL ID | 445377 |
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 | 6 days, 22:32:12 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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