Molecule Type | heteromolecule |
Residue Name (RNME) | NQ7W |
Formula | C17H13BrN4S |
IUPAC InChI Key | YSWNGEMXJGJKKP-YBFXNURJSA-N |
IUPAC InChI | InChI=1S/C17H13BrN4S/c18-13-6-9-14(10-7-13)21-17(23)22-19-11-15-8-5-12-3-1-2-4-16(12)20-15/h1-11H,(H2,21,22,23)/b19-11+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | S=C(Nc1ccc(cc1)Br)N/N=C/[C]1=CC=c2c(=[N]=1)cccc2 |
Number of atoms | 36 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 371186 |
ChEMBL ID | 1098954 |
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, 19:06:07 (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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