Molecule Type | heteromolecule |
Residue Name (RNME) | BPMV |
Formula | C66H80 |
IUPAC InChI Key | DOTCZARATROHFV-LQGGMNJVSA-N |
IUPAC InChI | InChI=1S/C66H80/c1-7-10-13-16-19-26-41-64(4)58-31-24-22-29-52(58)54-37-33-48(44-60(54)64)50-35-39-56-57-40-36-51(47-63(57)66(6,62(56)46-50)43-28-21-18-15-12-9-3)49-34-38-55-53-30-23-25-32-59(53)65(5,61(55)45-49)42-27-20-17-14-11-8-2/h22-25,29-40,44-47H,7-21,26-28,41-43H2,1-6H3/t64-,65+,66- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCC[C@]1(C)c2cc(ccc2c2c1cc(cc2)c1ccc2c(c1)[C@@](C)(CCCCCCCC)c1c2cccc1)c1ccc2c(c1)[C@](C)(CCCCCCCC)c1c2cccc1 |
Number of atoms | 146 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 36858 |
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 | 0:17:22 (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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