Molecule Type | heteromolecule |
Residue Name (RNME) | VXVB |
Formula | C16H14N2O2S |
IUPAC InChI Key | XXNWZPQLPKUPSC-UVTDQMKNSA-N |
IUPAC InChI | InChI=1S/C16H14N2O2S/c1-11-8-9-13(20-11)10-14-15(19)18(16(21)17(14)2)12-6-4-3-5-7-12/h3-10H,1-2H3/b14-10- |
IUPAC Name | (5Z)-1-methyl-5-[(5-methylfuran-2-yl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one 1-methyl-5-[(5-methylfuran-2-yl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one |
Common Name | (5Z)-1-Methyl-5-[(5-methyl-2-furyl)methylene]-3-phenyl-2-thioxo-4-imidazolidinone |
Canonical SMILES (Daylight) | CN1C(=S)N(c2ccccc2)C(=O)/C/1=C/c1oc(cc1)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 328437 |
ChemSpider ID | 786380 |
ChEMBL ID | 1559001 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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, 6:40:13 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted