Molecule Type | heteromolecule |
Residue Name (RNME) | VPNB |
Formula | C16H12N3O2S |
IUPAC InChI Key | QAZUICYSPKRPPE-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H13N3O2S/c20-14(13-9-17-16-19(15(13)21)7-8-22-16)18-6-5-11-3-1-2-4-12(11)10-18/h1-4,7-9H,5-6,10H2 |
IUPAC Name | 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-[1,3]thiazolo[2,3-b]pyrimidin-5-one |
Common Name | 6-(3,4-Dihydro-2(1H)-isoquinolinylcarbonyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one |
Canonical SMILES (Daylight) | O=C(c1cnc2n(c1=O)ccs2)N1CCc2c(C1)cccc2 |
Number of atoms | 34 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 323323 |
ChemSpider ID | 2492061 |
ChEMBL ID | 1406955 |
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 | 11:19:30 (hh:mm:ss) |
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