Molecule Type | heteromolecule |
Residue Name (RNME) | CMIC |
Formula | C14H15BrN2O2 |
IUPAC InChI Key | DOFCROFHUXOIFR-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H15BrN2O2/c15-10-3-5-11(6-4-10)16-17-12(18)9-14(13(17)19)7-1-2-8-14/h3-6,16H,1-2,7-9H2 |
IUPAC Name | 8-[(4-bromophenyl)amino]-8-azaspiro[4.4]nonane-7,9-dione |
Common Name | 2-[(4-Bromophenyl)amino]-2-azaspiro[4.4]nonane-1,3-dione |
Canonical SMILES (Daylight) | Brc1ccc(cc1)NN1C(=O)CC2(C1=O)CCCC2 |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 273881 |
ChemSpider ID | 23328031 |
ChEMBL ID | 510414 |
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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