Molecule Type | heteromolecule |
Residue Name (RNME) | 7V7V |
Formula | C15H21N5O14P2 |
IUPAC InChI Key | HRPCHLSKPDPIOW-ZQSHOCFMSA-N |
IUPAC InChI | InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2,16H2,(H,26,27)(H,28,29)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@@H]1[C@@H](CO[P@](=[O-])(O[P@](=O)(OC[C@H]2O[C@@H]([C@@H]([C@@H]2O)O)O)[O-])O)O[C@H]([C@@H]1O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N |
Number of atoms | 57 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 298659 |
PDB hetId | AR6 |
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 | 0:19:54 (hh:mm:ss) |
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