Molecule Type | heteromolecule |
Residue Name (RNME) | XUF2 |
Formula | C9H12NO3P |
IUPAC InChI Key | WUBUMQVPARMHQR-VIFPVBQESA-N |
IUPAC InChI | InChI=1S/C9H14NO3P/c1-2-9(11)10-14(12,13)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3,(H2,10,12,13)/t9-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC[C@@H](N[P@@](=O)(c1ccccc1)O)O |
Number of atoms | 26 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 845363 |
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 | 2:40:04 (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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