Molecule Type | heteromolecule |
Residue Name (RNME) | 6NN1 |
Formula | C14H15ClN2O2S |
IUPAC InChI Key | VYUGKFHTTXIXGB-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H15ClN2O2S/c15-11-3-1-4-12(9-11)17-14(18)16-6-8-20-10-13-5-2-7-19-13/h1-5,7,9H,6,8,10H2,(H2,16,17,18) |
IUPAC Name | 3-(3-chlorophenyl)-1-[2-(furan-2-ylmethylsulfanyl)ethyl]urea |
Common Name | 1-(3-Chlorophenyl)-3-{2-[(2-furylmethyl)sulfanyl]ethylurea |
Canonical SMILES (Daylight) | Clc1cccc(c1)NC(=O)NCCSCc1occc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 329288 |
ChemSpider ID | 1665969 |
ChEMBL ID | 1585912 |
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, 19:26:46 (hh:mm:ss) |
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