Molecule Type | heteromolecule |
Residue Name (RNME) | 3YLS |
Formula | C9H6IO2 |
IUPAC InChI Key | UQMHINRLKQGLQV-ZEWSDNEJSA-N |
IUPAC InChI | InChI=1S/C9H7IO2/c10-9-4-1-5(9)3-6(9)2(4)8(1,3)7(11)12/h1-6H,(H,11,12)/t1-,2+,3-,4-,5+,6-,8-,9- |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)[C@]12[C@H]3[C@H]4[C@@H]2[C@H]2[C@@H]1[C@@H]3[C@@]42I |
Number of atoms | 18 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 90665 |
ChEMBL ID | 1774999 |
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 | 4:26:50 (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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