Molecule Type | heteromolecule |
Residue Name (RNME) | QX6P |
Formula | C13H16ClNO4 |
IUPAC InChI Key | PJOLWUAXEBXRMQ-SNVBAGLBSA-N |
IUPAC InChI | InChI=1S/C13H16ClNO4/c1-17-11-7-12(18-2)9(6-8(11)14)15-13(16)10-4-3-5-19-10/h6-7,10H,3-5H2,1-2H3,(H,15,16)/t10-/m1/s1 |
IUPAC Name | (2R)-N-(5-chloro-2,4-dimethoxyphenyl)oxolane-2-carboxamide |
Common Name | (2R)-N-(5-Chloro-2,4-dimethoxyphenyl)tetrahydro-2-furancarboxamide |
Canonical SMILES (Daylight) | COc1c(Cl)cc(c(c1)OC)NC(=O)[C@@H]1OCCC1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 320467 |
ChemSpider ID | 776681 |
ChEMBL ID | 1309564 |
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 | 8:53:58 (hh:mm:ss) |
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