Molecule Type | heteromolecule |
Residue Name (RNME) | VBGZ |
Formula | C11H14ClN3O6 |
IUPAC InChI Key | GOZNVUHTRUAJQP-DTKRFWQTSA-N |
IUPAC InChI | InChI=1S/C11H14ClN3O6/c1-20-11-4(14-5(10(13)19)9(12)15-11)8-7(18)6(17)3(2-16)21-8/h3,6-8,16-18H,2H2,1H3,(H2,13,19)/t3-,6-,7-,8+/m1/s1 |
IUPAC Name | 3-chloro-6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methoxypyrazine-2-carboxamide |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)C1=[N]=[C](=[C](=[N]=C1OC)Cl)C(=O)N |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 342166 |
ChEMBL ID | 3143991 |
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 | 2 days, 0:12:04 (hh:mm:ss) |
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