Molecule Type | heteromolecule |
Residue Name (RNME) | XSUO |
Formula | C18H15N3O2S |
IUPAC InChI Key | LWBSSNRDDDFHSH-LBPRGKRZSA-N |
IUPAC InChI | InChI=1S/C18H17N3O2S/c1-12(14-4-3-5-15(10-14)23-2)21-17(22)16-11-20-18(24-16)13-6-8-19-9-7-13/h3-12H,1-2H3,(H,21,22)/t12-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1cccc(c1)[C@@H](NC(=O)c1cnc(s1)c1ccncc1)C |
Number of atoms | 39 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 1273234 |
ChEMBL ID | 1984633 |
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 | 3:02:07 (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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