Molecule Type | amino acid |
Residue Name (RNME) | 8MX8 |
Formula | C44H46N4O4 |
IUPAC InChI Key | SWQPTRWPMPLSAK-JMYZSVRXSA-N |
IUPAC InChI | InChI=1S/C44H46N4O4/c45-38-31-13-5-1-9-26(31)19-22-35(38)42(50)47-40-33-15-7-3-11-28(33)21-24-37(40)44(52)48-41-34-16-8-4-12-29(34)20-23-36(41)43(51)46-39-30(25-49)18-17-27-10-2-6-14-32(27)39/h1-16,25,30,35-41H,17-24,45H2,(H,46,51)(H,47,50)(H,48,52)/t30-,35-,36-,37+,38+,39+,40+,41+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C[C@H]1CCc2c([C@H]1NC(=O)[C@@H]1CCc3c([C@@H]1NC(=O)[C@H]1CCc4c([C@@H]1NC(=O)[C@@H]1CCc5c([C@@H]1N)cccc5)cccc4)cccc3)cccc2 |
Number of atoms | 98 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 21106 |
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 | 0:46:27 (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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