Molecule Type | heteromolecule |
Residue Name (RNME) | MRSY |
Formula | C22H34N10O11P |
IUPAC InChI Key | ODIRBPYWGJAWKK-QJSKLELSSA-N |
IUPAC InChI | InChI=1S/C22H35N10O11P/c1-8(23)20(37)30-9(2)21(38)26-4-12(33)31-13(18(25)36)10(3)43-44(39,40)41-5-11-15(34)16(35)22(42-11)32-7-29-14-17(24)27-6-28-19(14)32/h6-11,13,15-16,22,34-35H,4-5,23-24H2,1-3H3,(H2,25,36)(H,26,38)(H,30,37)(H,31,33)(H,39,40)/t8-,9-,10+,11+,13-,15+,16-,22+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(N[C@@H]([C@H](O[P@](=O)(OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O)C)C(=O)N)CNC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)C |
Number of atoms | 78 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 701779 |
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 | 0:07:07 (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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