Molecule Type | heteromolecule |
Residue Name (RNME) | C52I |
Formula | C41H32 |
IUPAC InChI Key | IVMTWURJDUYVSH-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C41H34/c1-3-5-6-7-9-24-19-26-14-15-28-20-27-13-11-22-10-12-25-18-23(8-4-2)31-21-29-16-17-30(24)38-34(26)36(28)40-35(27)32(22)33(25)39(31)41(40)37(29)38/h10-20,41H,3-9,21H2,1-2H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCc1cc2ccc3c4c2c2c1ccc1c2[C@@H]2c4c4c(c3)ccc3c4c4c2c(C1)c(CCC)cc4cc3 |
Number of atoms | 73 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 363427 |
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 | 0:08:10 (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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