Molecule Type | heteromolecule |
Residue Name (RNME) | FBXG |
Formula | C44H54 |
IUPAC InChI Key | AEWHNEPOODUHGY-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C44H54/c1-5-9-13-14-16-18-32-22-24-35-33(19-12-8-4)37-25-26-38-34(20-15-10-6-2)36-23-21-31(17-11-7-3)29-41(36)39-27-28-40(42(35)30-32)43(37)44(38)39/h21-30H,5-20H2,1-4H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCc1ccc2c(c1)c1ccc3c4c1c(c2CCCC)ccc4c(c1c3cc(CCCC)cc1)CCCCC |
Number of atoms | 98 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 298954 |
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 | 0:07:29 (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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