Molecule Type | heteromolecule |
Residue Name (RNME) | 5K4O |
Formula | C5H7NO7P |
IUPAC InChI Key | MNHGOFPXQLSAFW-VKHMYHEASA-N |
IUPAC InChI | InChI=1S/C5H10NO7P/c7-1-3(5(9)10)6-4(8)2-14(11,12)13/h3,7H,1-2H2,(H,6,8)(H,9,10)(H2,11,12,13)/t3-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@@H](C(=O)O)NC(=O)CP(=O)(O)O |
Number of atoms | 21 |
Net Charge | -3 |
Forcefield | multiple |
Molecule ID | 77050 |
ChEMBL ID | 392001 |
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 | 1:29:17 (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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