Molecule Type | heteromolecule |
Residue Name (RNME) | _IYB |
Formula | C21H24NO3 |
IUPAC InChI Key | ZTFULWNETPDOIC-SZNDQCEHSA-N |
IUPAC InChI | InChI=1S/C21H24NO3/c1-14(9-16-7-4-6-15-5-2-3-8-20(15)16)22-13-21(25)17-10-18(23)12-19(24)11-17/h2-8,10-12,14,21,23-25H,9,13,22H2,1H3/t14-,21+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@H](Cc1cccc2c1cccc2)[NH2]C[C@@H](c1cc(O)cc(c1)O)O |
Number of atoms | 49 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 1235 |
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 | 2 days, 5:18:21 (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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