Molecule Type | heteromolecule |
Residue Name (RNME) | 1MHH |
Formula | C21H32O2 |
IUPAC InChI Key | ASFHPAUFWGSVGY-IZAXUBKRSA-N |
IUPAC InChI | InChI=1S/C21H32O2/c1-3-5-6-8-18-11-15-20(16-12-18)23-21(22)19-13-9-17(7-4-2)10-14-19/h11-12,15-17,19H,3-10,13-14H2,1-2H3/t17-,19+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCc1ccc(cc1)OC(=O)[C@@H]1CC[C@@H](CC1)CCC |
Number of atoms | 55 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1670797 |
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 | 0:04:38 (hh:mm:ss) |
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