Molecule Type | heteromolecule |
Residue Name (RNME) | RA7B |
Formula | C21H29NO4 |
IUPAC InChI Key | AHCBTUNEHRHENF-NNNDLYJOSA-N |
IUPAC InChI | InChI=1S/C21H30NO4/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14/h4-10,15-21,23-24H,3,11-13H2,1-2H3/b10-4+/t15-,16-,17-,18+,19-,20+,21+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H](c1ccccc1)[C@H](O[C@@H]1C[C@@H]2[C@@H]3[C@H]([C@H](C1)[N]2(C)/C=C/CC)O3)O |
Number of atoms | 55 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 604323 |
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 | 4:17:11 (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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