Molecule Type | heteromolecule |
Residue Name (RNME) | 57AY |
Formula | C72H88O6 |
IUPAC InChI Key | CXTLYFYFVGPIOG-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C72H88O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-63(73)77-61-49-59-51-39-35-37-41-55(51)71(75)57-47-45-53-54-46-48-58-66-60(52-40-36-38-42-56(52)72(58)76)50-62(70(68(54)66)69(61)67(53)65(57)59)78-64(74)44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42,45-50H,3-34,43-44H2,1-2H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCCCCCCCCC(=O)Oc1cc2c3ccccc3C(=O)c3c2c2c1c1c(OC(=O)CCCCCCCCCCCCCCCCCC)cc4c5c1c(c2cc3)ccc5C(=O)c1c4cccc1 |
Number of atoms | 166 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 302659 |
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 | 0:26:10 (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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