Molecule Type | heteromolecule |
Residue Name (RNME) | 6YUU |
Formula | C12H16Br2N2O2 |
IUPAC InChI Key | MOIZGJHQDLIONH-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C12H16Br2N2O2/c13-3-1-5-15-9-7-12(18)10(8-11(9)17)16-6-2-4-14/h7-8,15-16H,1-6H2 |
IUPAC Name | |
Common Name | 2,5-Bis[(3-bromopropyl)amino]-1,4-benzoquinone |
Canonical SMILES (Daylight) | BrCCCNC1=CC(=O)C(=CC1=O)NCCCBr |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 299062 |
ChemSpider ID | 58117059 |
ChEMBL ID | 3330725 |
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, 16:26:16 (hh:mm:ss) |
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