Molecule Type | heteromolecule |
Residue Name (RNME) | _WDR |
Formula | C30H33ClN3O4 |
IUPAC InChI Key | VGCGSRCQBNAALY-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C30H34ClN3O4/c1-4-34(3,5-2)19-20-38-30(37)24-13-17-26(18-14-24)32-29(36)27(21-22-11-15-25(31)16-12-22)33-28(35)23-9-7-6-8-10-23/h6-18,33H,4-5,19-21H2,1-3H3,(H,32,36) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC[N+](CCOC(=O)c1ccc(cc1)NC(=O)/C(=[NH]C(=O)c1ccccc1)/Cc1ccc(cc1)Cl)(CC)C |
Number of atoms | 71 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 18639 |
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 | 0:17:07 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted