Molecule Type | heteromolecule |
Residue Name (RNME) | DSUF |
Formula | C18H19O5 |
IUPAC InChI Key | LSBLMFWXMFRSDR-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H20O5/c1-4-14(19)23-10-18(2,3)9-13-15(20)11-7-5-6-8-12(11)16(21)17(13)22/h5-8,22H,4,9-10H2,1-3H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCC(=O)OCC(CC1=C(O)C(=O)c2c(C1=O)cccc2)(C)C |
Number of atoms | 42 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 1713585 |
ChEMBL ID | 572069 |
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 | 2:42:24 (hh:mm:ss) |
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