Molecule Type | heteromolecule |
Residue Name (RNME) | VBIL |
Formula | C16H10ClN3O5 |
IUPAC InChI Key | WNLWEUWNALYSQG-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H10ClN3O5/c17-11-6-7-13(20(22)23)12(8-11)16(21)24-9-14-18-19-15(25-14)10-4-2-1-3-5-10/h1-8H,9H2 |
IUPAC Name | (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-2-nitrobenzoate |
Common Name | (5-Phenyl-1,3,4-oxadiazol-2-yl)methyl5-chloro-2-nitrobenzoate |
Canonical SMILES (Daylight) | c1c(Cl)cc(c(c1)N(=O)=O)C(=O)OCc1oc(nn1)c1ccccc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 328864 |
ChemSpider ID | 1818991 |
ChEMBL ID | 1573273 |
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 | 3 days, 3:04:53 (hh:mm:ss) |
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