Molecule Type | heteromolecule |
Residue Name (RNME) | FYO7 |
Formula | C41H69N2O6P |
IUPAC InChI Key | NQOBVMJBFPJLEM-KIXZUMFXSA-N |
IUPAC InChI | InChI=1S/C41H69N2O6P/c1-12-48-50(46,49-13-2)40(37-18-20-38(21-19-37)41(45)47-25-22-32(7)17-14-16-30(3)4)43-24-15-23-42-39(44)36(11)29-35(10)28-34(9)27-33(8)26-31(5)6/h16,18-22,31,33-35,40,43H,11-15,17,23-29H2,1-10H3,(H,42,44)/b32-22-/t33-,34+,35-,40+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCOP(=O)([C@@H](c1ccc(cc1)C(=O)OC/C=C(\CCC=C(C)C)/C)NCCCNC(=O)C(=C)C[C@@H](C[C@H](C[C@@H](CC(C)C)C)C)C)OCC |
Number of atoms | 119 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 371254 |
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 | 0:14:37 (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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