Molecule Type | heteromolecule |
Residue Name (RNME) | S2Q2 |
Formula | C47H32OS |
IUPAC InChI Key | ZBXLMXXRCZZTAM-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C47H38OS/c1-3-5-6-7-9-22-17-30-31(48)19-24-16-25-20-33-43-42-32(49-33)15-12-21-10-14-28-27(8-4-2)29-18-23-11-13-26(22)38-35(23)45-40(29)47(39(28)34(21)42)46(43)37(25)44(45)36(24)41(30)38/h10-15,17-20,27,34,41,45-46,48H,3-9,16H2,1-2H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCC1=c2ccc3=CC4=C5[C@H]6c3c2[C@H]2C(=C1)C(=CC1=C2C6=C2C(=Cc3c6[C@H]2C5=C2C(=CC=C5[C@@H]2c6c(s3)C=C5)[C@H]4CCC)C1)O |
Number of atoms | 81 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 366302 |
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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