Molecule Type | heteromolecule |
Residue Name (RNME) | V4WO |
Formula | C16H12N4OS2 |
IUPAC InChI Key | BSTHXXHVMPMUGC-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H12N4OS2/c17-14(22)23-15-18-13(21)16(20-19-15)11-7-3-1-5-9(11)10-6-2-4-8-12(10)16/h1-8,19-20H,(H2,17,22) |
IUPAC Name | (5-oxospiro[1,2-dihydro-1,2,4-triazine-6,9'-fluorene]-3-yl) aminomethanedithioate |
Common Name | 5'-Oxo-2',5'-dihydro-1'H-spiro[fluorene-9,6'-[1,2,4]triazin]-3'-ylcarbamodithioate |
Canonical SMILES (Daylight) | NC(=S)SC1=[N]=[C](=O)C2(NN1)c1ccccc1c1c2cccc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335603 |
ChemSpider ID | 2272183 |
ChEMBL ID | 1977954 |
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, 0:12:00 (hh:mm:ss) |
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