Molecule Type | heteromolecule |
Residue Name (RNME) | HLRB |
Formula | C14H15N3OS |
IUPAC InChI Key | RVRYDILKWWZWMZ-JHLWKMQHSA-N |
IUPAC InChI | InChI=1S/C14H15N3OS/c15-9-10-17-13(18)12(16-14(17)19)8-4-7-11-5-2-1-3-6-11/h1-8H,9-10,15H2,(H,16,19)/b7-4+,12-8- |
IUPAC Name | |
Common Name | (5Z)-3-(2-Aminoethyl)-5-[(2E)-3-phenyl-2-propen-1-ylidene]-2-thioxo-4-imidazolidinone |
Canonical SMILES (Daylight) | NCCN1C(=S)N/C(=C\C=C\c2ccccc2)/C1=O |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 298881 |
ChemSpider ID | 58110320 |
ChEMBL ID | 3318703 |
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 | 1 day, 14:46:56 (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