Molecule Type | heteromolecule |
Residue Name (RNME) | O41X |
Formula | C16H17N3O3S |
IUPAC InChI Key | ZUTNVUCLPXWGLO-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H17N3O3S/c1-9-7-13(8-12-5-6-14(20)18-15(9)12)19-11(3)17-10(2)16(19)23(4,21)22/h5-8,20H,1-4H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C]1=CC=c2c(=[N]=1)c(C)cc(c2)N1C(=[N]=[C](=C1S(=O)(=O)C)C)C |
Number of atoms | 40 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1164110 |
ChEMBL ID | 288456 |
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 | 3:48:03 (hh:mm:ss) |
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