Molecule Type | heteromolecule |
Residue Name (RNME) | BG0D |
Formula | C64H66 |
IUPAC InChI Key | ZYSABPWBOIZSDU-XCJWKOJASA-N |
IUPAC InChI | InChI=1S/C64H66/c1-9-27-51(28-10-1)31-25-45-61(55-37-17-5-18-38-55)63(57-41-21-7-22-42-57)48-47-59(53-33-13-3-14-34-53)49-60(54-35-15-4-16-36-54)50-64(58-43-23-8-24-44-58)62(56-39-19-6-20-40-56)46-26-32-52-29-11-2-12-30-52/h1-24,27-30,33-44,59-64H,25-26,31-32,45-50H2/t59-,60+,61+,62-,63-,64+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | c1ccccc1CCC[C@H](c1ccccc1)[C@H](c1ccccc1)CC[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)[C@H](c1ccccc1)CCCc1ccccc1 |
Number of atoms | 130 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 327958 |
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 | 0:06:10 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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