Molecule Type | heteromolecule |
Residue Name (RNME) | LDJY |
Formula | C27H36O3 |
IUPAC InChI Key | PDFZIWGYZQKRAW-HZCBDIJESA-N |
IUPAC InChI | InChI=1S/C27H36O3/c1-3-5-6-20-29-25-16-14-24(15-17-25)27(28)30-26-18-12-23(13-19-26)22-10-8-21(7-4-2)9-11-22/h12-19,21-22H,3-11,20H2,1-2H3/t21-,22- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)[C@@H]1CC[C@H](CC1)CCC |
Number of atoms | 66 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1670813 |
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 | 0:03:36 (hh:mm:ss) |
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