Molecule Type | heteromolecule |
Residue Name (RNME) | TIKW |
Formula | C32H42BrN5O5 |
IUPAC InChI Key | IZRLRANGHXPQBJ-QAJKOTJLSA-N |
IUPAC InChI | InChI=1S/C32H42BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,16-18,20,23-25,34,42H,7,10-15H2,1-5H3,(H,35,39)/t18-,20-,23-,24-,25+,31-,32+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC(C[C@@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@@](O2)(NC(=O)[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c([nH]3)Br)C(C)C)O)C |
Number of atoms | 85 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1249858 |
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 | 0:06:09 (hh:mm:ss) |
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