Molecule Type | heteromolecule |
Residue Name (RNME) | F54D |
Formula | C28H27NO2S |
IUPAC InChI Key | LRPVPDXGFQTTBY-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C28H28NO2S/c1-27(2)13-14-28(3,4)21-16-24-19(15-20(21)27)25(17-9-11-18(12-10-17)26(30)31)29-22-7-5-6-8-23(22)32-24/h5-12,15-16,23H,13-14H2,1-4H3,(H,30,31) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)c1ccc(cc1)C1=[N]=C2C=CC=C[C@@H]2Sc2c1cc1c(c2)C(C)(C)CCC1(C)C |
Number of atoms | 59 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 886597 |
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 | 0:04:11 (hh:mm:ss) |
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