Molecule Type | heteromolecule |
Residue Name (RNME) | C69P |
Formula | C15H12BrN3O2 |
IUPAC InChI Key | UUUOIUFLGAGDNS-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H14BrN3O2/c16-12-6-8-13(9-7-12)17-10-14-15(18-21-19(14)20)11-4-2-1-3-5-11/h1-9,14,17,20H,10H2 |
IUPAC Name | 4-bromo-N-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methyl]aniline |
Common Name | 4-Bromo-N-[(2-oxido-4-phenyl-1,2,5-oxadiazol-3-yl)methyl]aniline |
Canonical SMILES (Daylight) | Brc1ccc(cc1)NCc1[n+]([O-])onc1c1ccccc1 |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 249455 |
ChemSpider ID | 8769029 |
ChEMBL ID | 1631610 |
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 day, 14:09:52 (hh:mm:ss) |
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