Molecule Type | heteromolecule |
Residue Name (RNME) | 7YD4 |
Formula | C15H10ClN3O5 |
IUPAC InChI Key | NKHKERPDONADMK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H10ClN3O5/c16-7-3-10-14(17-5-7)19(6-12(22)23)15(24)13(18-10)9-2-1-8(20)4-11(9)21/h1-5,20-21H,6H2,(H,22,23) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)CN1C2=[N]=CC(=CC2=[N]=C(C1=O)c1ccc(cc1O)O)Cl |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 364643 |
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, 7:48:09 (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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