Molecule Type | heteromolecule |
Residue Name (RNME) | IQJZ |
Formula | C21H28N2O3 |
IUPAC InChI Key | IXVQHLAHLCBJKL-ODCIWYIGSA-N |
IUPAC InChI | InChI=1S/C21H31N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,15,17-19,23-25H,3,6,9-13H2,1-2H3/t15-,17+,18-,19-,20+,21+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CO[C@H]([C@@]1(O)C[C@]2(CC)CCCN3[C@@H]2[C@H]2[NH]1c1ccccc1[C@H]2CC3)O |
Number of atoms | 54 |
Net Charge | 2 |
Forcefield | multiple |
Molecule ID | 606464 |
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 | 3:49:46 (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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