Molecule Type | heteromolecule |
Residue Name (RNME) | P19R |
Formula | C14H11N5O4S |
IUPAC InChI Key | HJCHCVOGUKPOAZ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H13N5O4S/c20-12(7-24-13-4-2-9(6-15-13)19(22)23)16-8-1-3-10-11(5-8)18-14(21)17-10/h1-6,9-10,17,21H,7H2,(H,16,20) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=N(=O)[C@@H]1C=[N]=C(SCC(=O)NC2=CC3=[N]=C(O)N[C@@H]3C=C2)C=C1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 320232 |
ChEMBL ID | 1302812 |
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 | 16:23:36 (hh:mm:ss) |
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