| Molecule Type | heteromolecule |
| Residue Name (RNME) | GFMM |
| Formula | C19H27N7O11P2S |
| IUPAC InChI Key | ZNOZQVOHMLITHS-BXCDGJFSSA-N |
| IUPAC InChI | InChI=1S/C19H27N7O11P2S/c20-17-16-18(22-7-21-17)26(8-23-16)13-4-10(36-38(29,30)31)11(35-13)5-34-39(32,33)37-14(27)3-1-2-12-15-9(6-40-12)24-19(28)25-15/h7-13,15H,1-6,20H2,(H,32,33)(H2,24,25,28)(H2,29,30,31)/t9-,10-,11+,12+,13+,15-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | O=C1N[C@@H]2[C@H](N1)[C@H](SC2)CCCC(=O)O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1OP(=O)(O)O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O |
| Number of atoms | 67 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 2048810 |
| 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 | 0:04:01 (hh:mm:ss) |
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