Molecule Type | heteromolecule |
Residue Name (RNME) | F5M8 |
Formula | C42H49BCl4N4O6P |
IUPAC InChI Key | GDPDPUKIYOLMON-COCZKOEFSA-N |
IUPAC InChI | InChI=1S/C42H50BCl4N4O6P/c1-5-49(6-2)20-19-48-42(58(52,54-7-3)55-8-4)31-12-18-39-40(23-31)57-43(56-39)33-13-9-30(10-14-33)26-50-21-22-51(29-50)27-41(36-17-16-35(45)25-38(36)47)53-28-32-11-15-34(44)24-37(32)46/h9-18,21-25,41-42,48H,5-8,19-20,26-29H2,1-4H3/t41-,42-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCOP(=O)([C@@H](c1ccc2c(c1)OB(O2)c1ccc(cc1)C[n+]1ccn(c1)C[C@@H](c1ccc(cc1Cl)Cl)OCc1ccc(cc1Cl)Cl)NCCN(CC)CC)OCC |
Number of atoms | 107 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 1249909 |
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 | 0:12:05 (hh:mm:ss) |
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