Molecule Type | heteromolecule |
Residue Name (RNME) | F001 |
Formula | C10H12BrN5O4 |
IUPAC InChI Key | AYMDXOSPEOXYDL-UUOKFMHZSA-N |
IUPAC InChI | InChI=1S/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1,12H2/t3-,5-,6-,9-/m1/s1 |
IUPAC Name | (2R,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1C(=[N]=C2C1=[N]=[CH]=[N]=C2N)Br |
Number of atoms | 32 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 118 |
ChEMBL ID | 1775009 |
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 | 1:00:00 (hh:mm:ss) |
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