Molecule Type | heteromolecule |
Residue Name (RNME) | XVU5 |
Formula | C12H10N6O5S |
IUPAC InChI Key | PKDKIEKRVWMGAT-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C12H10N6O5S/c19-11(10-5-9(6-13-10)18(22)23)15-16-12(24)14-7-1-3-8(4-2-7)17(20)21/h1-6,13H,(H,15,19)(H2,14,16,24) |
IUPAC Name | |
Common Name | N-(4-Nitrophenyl)-2-[(4-nitro-1H-pyrrol-2-yl)carbonyl]hydrazinecarbothioamide |
Canonical SMILES (Daylight) | S=C(Nc1ccc(cc1)[N+](=O)[O-])NNC(=O)c1[nH]cc(c1)[N+](=O)[O-] |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 298766 |
ChemSpider ID | 58135939 |
ChEMBL ID | 3310570 |
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 days, 14:46:10 (hh:mm:ss) |
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