Molecule Type | heteromolecule |
Residue Name (RNME) | 73XE |
Formula | C36H53F2N3O5 |
IUPAC InChI Key | ORKQZVXCMAFBBI-MROZEANBSA-N |
IUPAC InChI | InChI=1S/C36H53F2N3O5/c1-25(2)12-9-15-28(5)18-10-16-26(3)13-7-8-14-27(4)17-11-19-29(6)20-21-32(43)39-31-22-23-41(35(45)40-31)34-36(37,38)33(44)30(24-42)46-34/h12-14,18-19,22-23,30,33-34,42,44H,7-11,15-17,20-21,24H2,1-6H3,(H,39,43)/b26-13+,27-14+,28-18+,29-19+/t30-,33+,34-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@@H]1O[C@@H](C([C@@H]1O)(F)F)N1C=CC(=[N]=[C]1=O)NC(=O)CC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)/C)/C |
Number of atoms | 99 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 25377 |
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 | 0:20:29 (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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