Molecule Type | heteromolecule |
Residue Name (RNME) | 5S2K |
Formula | C21H31NOS |
IUPAC InChI Key | AICVCMKXNXZAGB-ANYOKISRSA-N |
IUPAC InChI | InChI=1S/C21H33NOS/c1-6-11-13-16(14-12-7-2)15-22-20(19(24)10-5)17(8-3)18(9-4)21(22)23/h8-10,16,19-20,24H,3-7,11-15H2,1-2H3/t19?,20-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCC(CN1[C@H]([C@@H](C=C)S)C(=C(C1=O)C=C)C=C)CCCC |
Number of atoms | 55 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 364687 |
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 | 1 day, 10:18:41 (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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