Molecule Type | heteromolecule |
Residue Name (RNME) | CA9Y |
Formula | C15H19N2O9P |
IUPAC InChI Key | ZTPQMUQMPBTCHE-IENPIDJESA-N |
IUPAC InChI | InChI=1S/C15H20N2O9P/c1-7-13(18)11(9(4-16-7)6-26-27(23,24)25)5-17-12-3-8(14(19)20)2-10(12)15(21)22/h4,8-9,17-18H,2-3,5-6H2,1H3,(H,19,20)(H,21,22)(H2,23,24,25)/t8-,9?/m0/s1 |
IUPAC Name | |
Common Name | (1S)-4-[({3-Hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinylmethyl)amino]-3-cyclopentene-1,3-dicarboxylicacid |
Canonical SMILES (Daylight) | OC(=O)[C@H]1CC(=C(C1)NCC1=C(O)C(=[N]=C[C@H]1COP(=O)(O)O)C)C(=O)O |
Number of atoms | 46 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 32001 |
ChemSpider ID | 35034337 |
PDB hetId | RW2 |
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 day, 14:48:17 (hh:mm:ss) |
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