Molecule Type | heteromolecule |
Residue Name (RNME) | 4UW7 |
Formula | C24H28BrN3O3 |
IUPAC InChI Key | MLLKCBCMLPJDLA-NGPVTYFUSA-N |
IUPAC InChI | InChI=1S/C24H30BrN3O3/c1-26-10-16-7-21-24(30-2,19-4-3-5-20(26)22(16)19)8-15-9-28(21)14-27-11-17(6-18(25)12-27)23(29)31-13-15/h3-6,8,16-17,21,23,29H,7,9-14H2,1-2H3/t16-,17-,21+,23-,24+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C1N2C[C@@H](C=C1Br)[C@H](O)OCC1=C[C@@]3(OC)[C@@H](N(C1)C2)C[C@@H]1CN(C)c2cccc3c12 |
Number of atoms | 59 |
Net Charge | 2 |
Forcefield | multiple |
Molecule ID | 701365 |
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 | 12:59:11 (hh:mm:ss) |
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