Molecule Type | heteromolecule |
Residue Name (RNME) | V9S7 |
Formula | C11H14BrN3O4 |
IUPAC InChI Key | UQKHPDFASAWDMY-PIXDULNESA-N |
IUPAC InChI | InChI=1S/C11H14BrN3O4/c12-2-1-6-4-15(11(18)14-10(6)13)9-3-7(17)8(5-16)19-9/h1-2,4,7-9,16-17H,3,5,13H2/b2-1+/t7-,8+,9+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Br/C=C/C1=CN([C@H]2C[C@@H]([C@H](O2)CO)O)[C](=[N]=C1N)=O |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 258251 |
ChEMBL ID | 3142636 |
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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