Molecule Type | heteromolecule |
Residue Name (RNME) | ISMS |
Formula | C33H17NS |
IUPAC InChI Key | ZNCMFYVYVOXSGL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C33H18NS/c1-2-27(35-15-1)26-17-22-6-5-21-16-25(18-11-13-34-14-12-18)23-9-7-19-3-4-20-8-10-24(26)33-29(20)28(19)32(23)30(21)31(22)33/h1-11,13-17H,12H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [N]1=CCC(=CC=1)c1cc2ccc3c4c2c2c1ccc1c2c2c4c(c(c3)c3cccs3)ccc2cc1 |
Number of atoms | 52 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 714661 |
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 | 0:08:02 (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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