Molecule Type | heteromolecule |
Residue Name (RNME) | ESGD |
Formula | C20H24O4 |
IUPAC InChI Key | FPRGRROJPRIHJP-NMLBUPMWSA-N |
IUPAC InChI | InChI=1S/C20H24O4/c1-9(2)11-7-13(21)19(5)17(15(11)23)20(6)14(22)8-12(10(3)4)16(24)18(19)20/h7-10,17-18H,1-6H3/t17-,18+,19+,20-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC(C)C1=CC(=O)[C@@]2([C@H](C1=O)[C@@]1(C)[C@@H]2C(=O)C(=CC1=O)C(C)C)C |
Number of atoms | 48 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 364825 |
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 | 18:58:41 (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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