Molecule Type | heteromolecule |
Residue Name (RNME) | 0SM5 |
Formula | C16H8Br2N2O2 |
IUPAC InChI Key | ZVAPIIDBWWULJN-BUHFOSPRSA-N |
IUPAC InChI | InChI=1S/C16H8Br2N2O2/c17-7-1-3-9-11(5-7)19-13(15(9)21)14-16(22)10-4-2-8(18)6-12(10)20-14/h1-6,19-20H/b14-13+ |
IUPAC Name | (2E)-6-bromo-2-(6-bromo-3-oxo-1H-indol-2-ylidene)-1H-indol-3-one |
Common Name | 6,6'-dibromoindigo |
Canonical SMILES (Daylight) | c1c(Br)cc2c(c1)C(=O)/C(=C\1/C(=O)c3c(N1)cc(cc3)Br)/N2 |
Number of atoms | 30 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 303881 |
ChemSpider ID | 4590500 |
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 | 2 days, 13:32:49 (hh:mm:ss) |
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