Molecule Type | heteromolecule |
Residue Name (RNME) | B4VM |
Formula | C17H17N2O5S |
IUPAC InChI Key | KTLVGKRNOWPEIH-LLVKDONJSA-N |
IUPAC InChI | InChI=1S/C17H18N2O5S/c20-16(18-9-11-5-4-8-23-11)15-14(17(21)22)13(19-24-15)10-25-12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,8-10H2,(H,18,20)(H,21,22)/t11-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)c1c(noc1C(=O)NC[C@H]1CCCO1)CSc1ccccc1 |
Number of atoms | 42 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 1734368 |
ChEMBL ID | 1703904 |
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 | 4:48:07 (hh:mm:ss) |
Access to this feature is currently restricted