Molecule Type | heteromolecule |
Residue Name (RNME) | T0HH |
Formula | C25H25N2 |
IUPAC InChI Key | WZKOGIFBMDWUSY-FWSOMWAYSA-N |
IUPAC InChI | InChI=1S/C25H26N2/c1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2/h5-8,10-19H,3-4,9H2,1-2H3/b22-12+,23-13+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCn1/c(=C/C/C=c/2\ccc3c(n2CC)cccc3)/ccc2c1cccc2 |
Number of atoms | 52 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 609053 |
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 | 0:03:03 (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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