Molecule Type | heteromolecule |
Residue Name (RNME) | P1CR |
Formula | C16H18ClN2O4 |
IUPAC InChI Key | GHZVLZSZQFNZBN-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H19ClN2O4/c1-2-23-7-3-6-18-14(20)9-12-11-8-10(17)4-5-13(11)19-15(12)16(21)22/h4-5,8,19H,2-3,6-7,9H2,1H3,(H,18,20)(H,21,22) |
IUPAC Name | 5-chloro-3-[2-(3-ethoxypropylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid |
Common Name | |
Canonical SMILES (Daylight) | CCOCCCNC(=O)Cc1c([nH]c2c1cc(Cl)cc2)C(=O)O |
Number of atoms | 41 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 1572416 |
ChEMBL ID | 1305896 |
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 | 1:24:22 (hh:mm:ss) |
Access to this feature is currently restricted