Molecule Type | heteromolecule |
Residue Name (RNME) | 1COO |
Formula | C11H14BrN5O3 |
IUPAC InChI Key | PIBNYABNVKCEPE-AJPXHITESA-N |
IUPAC InChI | InChI=1S/C11H15BrN5O3/c12-4-2-17(10-6(4)9(14)15-3-16-10)11-8(19)7(18)5(1-13)20-11/h2-3,5-8,11,18-19H,1,13-14H2/t5-,6?,7-,8-,11-/m1/s1 |
IUPAC Name | (2R,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[3,2-e]pyrimidin-7-yl)-5-(aminomethyl)oxolane-3,4-diol |
Common Name | |
Canonical SMILES (Daylight) | NC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2=[C](=[N]=[CH]=[N]=c12)N)Br |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 267227 |
ChEMBL ID | 99707 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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