Molecule Type | heteromolecule |
Residue Name (RNME) | 91PM |
Formula | C20H29F2N3O3 |
IUPAC InChI Key | OGEPJJMBAJYIOM-RUGNVHPYSA-N |
IUPAC InChI | InChI=1S/C20H29F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h11-14,16-18,23H,1-10H2,(H,27,28)/t12-,13-,14-,16-,17+,18-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | F[C@@H]1CC[C@H](CC1)N1C=C(C(=O)O)C(=O)[C@@H]2[C@H]1C[C@@H]([C@H](C2)F)N1CCNCC1 |
Number of atoms | 57 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1640306 |
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 | 0:04:36 (hh:mm:ss) |
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