Molecule Type | heteromolecule |
Residue Name (RNME) | FZB8 |
Formula | C37H62N2O16 |
IUPAC InChI Key | IOQKBMJULNPFJI-DHUJRADRSA-N |
IUPAC InChI | InChI=1S/C37H62N2O16/c1-43-6-7-44-8-9-45-10-11-46-12-13-47-14-15-48-16-17-49-18-19-50-20-21-51-22-23-52-24-25-53-26-27-54-28-29-55-37(42)39-35(36(40)41)30-32-31-38-34-5-3-2-4-33(32)34/h2-5,31,35,38H,6-30H2,1H3,(H,39,42)(H,40,41)/t35-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2 |
Number of atoms | 117 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 30111 |
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 | 0:16:18 (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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