Molecule Type | heteromolecule |
Residue Name (RNME) | YAEW |
Formula | C42H88N18O8 |
IUPAC InChI Key | DIFCULNVQLVQTL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C42H88N18O8/c43-9-17-51-35(61)1-13-47-21-25-55-39(65)5-29-59(30-6-40(66)56-26-22-48-14-2-36(62)52-18-10-44)33-34-60(31-7-41(67)57-27-23-49-15-3-37(63)53-19-11-45)32-8-42(68)58-28-24-50-16-4-38(64)54-20-12-46/h47-50H,1-34,43-46H2,(H,51,61)(H,52,62)(H,53,63)(H,54,64)(H,55,65)(H,56,66)(H,57,67)(H,58,68) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NCCNC(=O)CCNCCNC(=O)CCN(CCC(=O)NCCNCCC(=O)NCCN)CCN(CCC(=O)NCCNCCC(=O)NCCN)CCC(=O)NCCNCCC(=O)NCCN |
Number of atoms | 156 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 248509 |
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 | 0:27:11 (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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