Molecule Type | heteromolecule |
Residue Name (RNME) | XE82 |
Formula | C14H12N2O5S2 |
IUPAC InChI Key | WMJSZWWEKMYVPV-LBPRGKRZSA-N |
IUPAC InChI | InChI=1S/C14H13N2O5S2/c17-10-2-1-8-13(10)12(7-5-11(16(18)19)22-6-7)14-9(15-8)3-4-23(14,20)21/h5-6,12,15H,1-4H2,(H,18,19)/t12-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C1CCC2=C1[C@H](c1csc(c1)[N+](=O)[O-])C1=C(N2)CCS1(=O)=O |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 342038 |
ChEMBL ID | 3138564 |
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, 19:06:21 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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