Molecule Type | heteromolecule |
Residue Name (RNME) | U5QV |
Formula | C18H16ClNO3 |
IUPAC InChI Key | OPUOXMIRHWMTEI-QGZVFWFLSA-N |
IUPAC InChI | InChI=1S/C18H16ClNO3/c1-2-23-18(22)16-15(17(21)11-6-4-3-5-7-11)13-10-12(19)8-9-14(13)20-16/h3-10,17,20-21H,2H2,1H3/t17-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCOC(=O)c1[nH]c2c(c1[C@@H](c1ccccc1)O)cc(cc2)Cl |
Number of atoms | 39 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 763315 |
ChEMBL ID | 3325516 |
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 | 11:11:06 (hh:mm:ss) |
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