Molecule Type | heteromolecule |
Residue Name (RNME) | ZI5D |
Formula | C57H42N3O3P3 |
IUPAC InChI Key | WEJRLJLKWFPAIK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C57H42N3O3P3/c61-64(46-19-7-1-8-20-46,47-21-9-2-10-22-47)52-37-31-43(32-38-52)55-58-56(44-33-39-53(40-34-44)65(62,48-23-11-3-12-24-48)49-25-13-4-14-26-49)60-57(59-55)45-35-41-54(42-36-45)66(63,50-27-15-5-16-28-50)51-29-17-6-18-30-51/h1-42H |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=P(c1ccccc1)(c1ccccc1)c1ccc(cc1)[C]1=[N]=[C](=[N]=[C](=[N]=1)c1ccc(cc1)P(=O)(c1ccccc1)c1ccccc1)c1ccc(cc1)P(=O)(c1ccccc1)c1ccccc1 |
Number of atoms | 108 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 458894 |
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 | 0:19:09 (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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