Molecule Type | heteromolecule |
Residue Name (RNME) | UE5X |
Formula | C22H19F3N3O3P |
IUPAC InChI Key | OAIYHQXURZMURM-MYLTXFMVSA-N |
IUPAC InChI | InChI=1S/C22H20F3N3O3P/c1-2-13-14-8-27(9-22(13,14)32)20-16(25)6-11-18(29)12(21(30)31)7-28(19(11)26-20)17-4-3-10(23)5-15(17)24/h3-7,11,13-14H,2,8-9,32H2,1H3,(H,30,31)/t11?,13-,14-,22-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC[C@H]1[C@H]2[C@]1(P)CN(C2)C1=[N]=C2[C@H](C=C1F)C(=O)C(=CN2c1ccc(cc1F)F)C(=O)O |
Number of atoms | 51 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 365513 |
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 | 0:08:36 (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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