Molecule Type | heteromolecule |
Residue Name (RNME) | ZCPC |
Formula | C28H46O9 |
IUPAC InChI Key | BDFJPGDMRMFGJH-RXGVRZIVSA-N |
IUPAC InChI | InChI=1S/C28H46O9/c29-21-13-9-5-1-2-6-10-15-23-36-27(33)19-20-28(34)37-24-16-12-8-4-3-7-11-14-22-35-26(32)18-17-25(30)31/h17-20,29H,1-16,21-24H2,(H,30,31)/b18-17-,20-19- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCCCCCCCCCCOC(=O)/C=CC(=O)OCCCCCCCCCCOC(=O)/C=CC(=O)O |
Number of atoms | 83 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 28756 |
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 | 0:13:10 (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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