Molecule Type | heteromolecule |
Residue Name (RNME) | DVH8 |
Formula | C14H12N4O4S |
IUPAC InChI Key | GHVGKAKPUQRPCI-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H13N4O4S/c19-18(20)11-7-5-10(6-8-11)9-15-14-12-3-1-2-4-13(12)23(21,22)17-16-14/h1-8,17H,9H2,(H,15,16)(H,19,20) |
IUPAC Name | N-[(4-nitrophenyl)methyl]-1,1-dioxo-2H-benzo[e]thiadiazin-4-amine |
Common Name | N-(4-Nitrobenzyl)-2H-1,2,3-benzothiadiazin-4-amine1,1-dioxide |
Canonical SMILES (Daylight) | [O-][N+](=O)c1ccc(cc1)CNC1=NNS(=O)(=O)c2c1cccc2 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335750 |
ChemSpider ID | 5143994 |
ChEMBL ID | 1981634 |
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 days, 18:26:03 (hh:mm:ss) |
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