Molecule Type | heteromolecule |
Residue Name (RNME) | ZTEI |
Formula | C23H32O |
IUPAC InChI Key | UJKPXBPSUYJSRC-ZJPUJHSWSA-N |
IUPAC InChI | InChI=1S/C23H32O/c1-3-18-4-6-19(7-5-18)8-9-20-10-12-21(13-11-20)22-14-16-23(24-2)17-15-22/h3,8-9,14-21H,1,4-7,10-13H2,2H3/b9-8+/t18-,19+,20-,21+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1ccc(cc1)[C@@H]1CC[C@@H](CC1)/C=C/[C@@H]1CC[C@@H](CC1)C=C |
Number of atoms | 56 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1670847 |
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 | 0:04:01 (hh:mm:ss) |
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