Molecule Type | heteromolecule |
Residue Name (RNME) | YW8C |
Formula | C41H32 |
IUPAC InChI Key | GGVNZTXAGTZMOH-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C41H32/c1-3-5-6-7-9-25-19-29-21-27-15-13-23-11-10-22-12-14-26-20-28-18-24(8-4-2)30-16-17-31(25)39-37(29)41-35(27)33(23)32(22)34(26)40(41)36(28)38(30)39/h10-21H,3-9H2,1-2H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCc1cc2cc3ccc4c5c3c3c2c2c1ccc1c2c2c3c3c5c(cc4)ccc3cc2cc1CCC |
Number of atoms | 73 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 364627 |
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 | 0:08:49 (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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