Molecule Type | heteromolecule |
Residue Name (RNME) | PJXM |
Formula | C38H57N3O13 |
IUPAC InChI Key | BZRHXBCQNAHLNE-SDZGCHGRSA-N |
IUPAC InChI | InChI=1S/C38H59N3O13/c1-30(38(43)45-4)37(54-31(2)42)35-8-6-32-27-34(7-5-33(32)28-35)36-29-41(40-39-36)9-10-46-13-14-48-17-18-50-21-22-52-25-26-53-24-23-51-20-19-49-16-15-47-12-11-44-3/h5-8,27-28,30,37,40H,9-26,29H2,1-4H3/t30-,37+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COCCOCCOCCOCCOCCOCCOCCOCCOCCN1CC(=NN1)c1ccc2c(c1)ccc(c2)[C@H](OC(=O)C)[C@H](C)C(=O)OC |
Number of atoms | 111 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 310809 |
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 | 0:24:07 (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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