Molecule Type | heteromolecule |
Residue Name (RNME) | 109I |
Formula | C10H14N5O5P |
IUPAC InChI Key | HZIBVPWYQZTUHD-NTSWFWBYSA-N |
IUPAC InChI | InChI=1S/C10H14N5O5P/c11-10-13-8-7(9(16)14-10)12-4-15(8)3-5-1-2-6(20-5)21(17,18)19/h4-6,16H,1-3,11H2,(H2,17,18,19)/t5-,6+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OP(=O)(O)[C@H]1O[C@H](CN2C3=[N]=[C](=[N]=C(C3=[N]=C2)O)N)CC1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 309186 |
ChEMBL ID | 332177 |
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 | 7 days, 4:22:51 (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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