Molecule Type | heteromolecule |
Residue Name (RNME) | TVD6 |
Formula | C18H13NO2S |
IUPAC InChI Key | WXWVOJOULGDMST-GEEKYZPCSA-N |
IUPAC InChI | InChI=1S/C18H13NO2S/c20-17-13-14(18(21)19(17)10-6-2-1-3-7-10)16-12-9-5-4-8-11(12)15(13)22-16/h1-9,13-16H/t13-,14+,15-,16+ |
IUPAC Name | |
Common Name | (9R,13S)-11-Phenyl-14-thia-11-azatetracyclo[6.5.1.0~2,7~.0~9,13~]tetradeca-2,4,6-triene-10,12-dione |
Canonical SMILES (Daylight) | O=C1N(c2ccccc2)C(=O)[C@H]2[C@@H]1[C@@H]1S[C@H]2c2c1cccc2 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335258 |
ChemSpider ID | 322436 |
ChEMBL ID | 1968190 |
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 | 1 day, 19:36:09 (hh:mm:ss) |
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