Molecule Type | heteromolecule |
Residue Name (RNME) | MHL5 |
Formula | C13H9ClN2O3S |
IUPAC InChI Key | IXHZGXFSBARJLH-QMMMGPOBSA-N |
IUPAC InChI | InChI=1S/C13H9ClN2O3S/c14-7-3-1-2-6(4-7)8-5-9(17)15-10-11(13(18)19)16-20-12(8)10/h1-4,8H,5H2,(H,15,17)(H,18,19)/t8-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C1C[C@@H](c2cccc(c2)Cl)c2c(N1)c(ns2)C(=O)O |
Number of atoms | 29 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 155474 |
ChEMBL ID | 3446098 |
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, 11:54:33 (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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