Molecule Type | heteromolecule |
Residue Name (RNME) | EHW3 |
Formula | C68H154N16 |
IUPAC InChI Key | STSCXJSWBJCXAC-MZKWGWQDSA-N |
IUPAC InChI | InChI=1S/C68H154N16/c1-6-10-14-18-25-81-65(38-63(52-79)36-61(50-77)34-59(48-75)32-57(46-73)30-55(44-71)23-22-24-69)40-67(83-27-20-16-12-8-3)42-68(84-28-21-17-13-9-4)41-66(82-26-19-15-11-7-2)39-64(53-80)37-62(51-78)35-60(49-76)33-58(47-74)31-56(45-72)29-54(5)43-70/h54-68,81-84H,6-53,69-80H2,1-5H3/t54-,55+,56-,57+,58-,59+,60-,61+,62-,63+,64-,65+,66+,67-,68+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCN[C@H](C[C@@H](C[C@@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@@H](CN)C)CN)CN)CN)CN)CN)NCCCCCC)NCCCCCC)C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](CCCN)CN)CN)CN)CN)CN)NCCCCCC |
Number of atoms | 238 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 35826 |
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 | 2:36:33 (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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