Molecule Type | heteromolecule |
Residue Name (RNME) | RJSH |
Formula | C26H25N3O7S |
IUPAC InChI Key | MPZFVCYRXPGUGA-YLLXKFEGSA-N |
IUPAC InChI | InChI=1S/C26H25N3O7S/c27-14-16-9-11-20(12-10-16)37(34,35)28-15-21-23(30)24(31)22(26(33)36-21)29-25(32)19-8-4-7-18(13-19)17-5-2-1-3-6-17/h1-13,21-24,26,28,30-31,33H,15H2,(H,29,32)/t21-,22-,23-,24-,26+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | N#Cc1ccc(cc1)[S+2](=[O-])(=[O-])NC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)c1cccc(c1)c1ccccc1 |
Number of atoms | 62 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 569306 |
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 | 0:04:08 (hh:mm:ss) |
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