Molecule Type | heteromolecule |
Residue Name (RNME) | 6UTR |
Formula | C57H80 |
IUPAC InChI Key | DSXKLZZINWFEKC-PHWIIHAXSA-N |
IUPAC InChI | InChI=1S/C57H80/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,41-44,47-50,53-56H,3-4,9-10,15-16,21-22,27-28,33-34,39-40,45-46,51-52,57H2,1-2H3/b7-5+,8-6+,13-11+,14-12+,19-17+,20-18+,25-23+,26-24+,31-29+,32-30+,37-35+,38-36+,43-41+,44-42+,49-47+,50-48+,55-53+,56-54+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC |
Number of atoms | 137 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1769302 |
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 | 0:03:58 (hh:mm:ss) |
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