Molecule Type | heteromolecule |
Residue Name (RNME) | 8000 |
Formula | C17H18N4O3S |
IUPAC InChI Key | ZYXGPTZXZRHECV-UNOMPAQXSA-N |
IUPAC InChI | InChI=1S/C17H19N4O3S/c1-2-24-16-9-5-13(6-10-16)11-18-17(25)20-19-12-14-3-7-15(8-4-14)21(22)23/h3-10,12H,2,11H2,1H3,(H,22,23)(H2,18,20,25)/b19-12- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCOc1ccc(cc1)CNC(=S)N/N=C\c1ccc(cc1)[N+](=O)[O-] |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1741577 |
ChEMBL ID | 1976754 |
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 | 2:38:04 (hh:mm:ss) |
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