Molecule Type | heteromolecule |
Residue Name (RNME) | 72VT |
Formula | C16H13ClN4O |
IUPAC InChI Key | GXEUBSDSOQUBMV-HZPDHXFCSA-N |
IUPAC InChI | InChI=1S/C16H13ClN4O/c17-13-7-5-11(6-8-13)16(21-10-18-19-20-21)15-9-12-3-1-2-4-14(12)22-15/h1-8,10,15-16H,9H2/t15-,16-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | c1nnnn1[C@H](c1ccc(Cl)cc1)[C@@H]1Oc2c(cccc2)C1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 306552 |
ChEMBL ID | 294357 |
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, 0:32:32 (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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