Molecule Type | heteromolecule |
Residue Name (RNME) | 2JS6 |
Formula | C12H15N3O4S |
IUPAC InChI Key | OHWVTHZEJBUEKL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C12H15N3O4S/c1-14(2)10-5-3-9(4-6-10)13-11-7-20(18,19)8-12(11)15(16)17/h3-6,13H,7-8H2,1-2H3 |
IUPAC Name | N',N'-dimethyl-N-(4-nitro-1,1-dioxo-2,5-dihydrothiophen-3-yl)benzene-1,4-diamine |
Common Name | N,N-Dimethyl-N'-(4-nitro-1,1-dioxido-2,5-dihydro-3-thiophenyl)-1,4-benzenediamine |
Canonical SMILES (Daylight) | CN(C)c1ccc(cc1)NC1=C(N(=O)=O)CS(=O)(=O)C1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 329298 |
ChemSpider ID | 694725 |
ChEMBL ID | 1586196 |
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 | 1 day, 17:23:29 (hh:mm:ss) |
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