Molecule Type | heteromolecule |
Residue Name (RNME) | VW9T |
Formula | C27H30N4O2 |
IUPAC InChI Key | WDZCLWVYRLHYCC-RPLLCQBOSA-N |
IUPAC InChI | InChI=1S/C27H31N4O2/c1-20-28-14-15-30(20)17-21-8-7-11-23(16-21)26(33)31-18-24(22-9-3-2-4-10-22)27(19-31)13-6-5-12-25(32)29-27/h2-4,7-11,14,16,24H,5-6,12-13,15,17-19H2,1H3,(H,29,32)/t24-,27+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C1CCCC[C@@]2(N1)CN(C[C@H]2c1ccccc1)C(=O)c1cccc(c1)CN1CC=[N]=C1C |
Number of atoms | 63 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 719262 |
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 | 0:10:49 (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