Molecule Type | heteromolecule |
Residue Name (RNME) | W2IR |
Formula | C78H78N6 |
IUPAC InChI Key | AWHUZQUZVGOOCL-OXYCXRCDSA-N |
IUPAC InChI | InChI=1S/C78H82N6/c1-75(2,3)61-29-21-55(22-30-61)65-37-38-66(56-23-31-62(32-24-56)76(4,5)6)70-69(65)79-73(80-70)59-17-13-51(14-18-59)53-41-45-83(46-42-53)49-50-84-47-43-54(44-48-84)52-15-19-60(20-16-52)74-81-71-67(57-25-33-63(34-26-57)77(7,8)9)39-40-68(72(71)82-74)58-27-35-64(36-28-58)78(10,11)12/h13-48,53-54,65,67,80,82H,49-50H2,1-12H3/t65-,67?/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC(c1ccc(cc1)[C@@H]1C=CC(=C2C1=[N]=C(N2)c1ccc(cc1)c1cc[n+](cc1)CC[n+]1ccc(cc1)c1ccc(cc1)C1=[N]=C2C(=C(C=C[C@H]2c2ccc(cc2)C(C)(C)C)c2ccc(cc2)C(C)(C)C)N1)c1ccc(cc1)C(C)(C)C)(C)C |
Number of atoms | 162 |
Net Charge | 2 |
Forcefield | multiple |
Molecule ID | 306681 |
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 | 1:34:13 (hh:mm:ss) |
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