Molecule Type | heteromolecule |
Residue Name (RNME) | 7MFO |
Formula | C34H30N4 |
IUPAC InChI Key | ADURUHNBTQNXBB-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C34H30N4/c1-35-19-11-29(12-20-35)31-15-23-37(24-16-31)33-7-3-27(4-8-33)28-5-9-34(10-6-28)38-25-17-32(18-26-38)30-13-21-36(2)22-14-30/h3-26H,1-2H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Cn1ccc(=c2ccn(cc2)c2ccc(cc2)c2ccc(cc2)n2ccc(=c3ccn(cc3)C)cc2)cc1 |
Number of atoms | 68 |
Net Charge | 4 |
Forcefield | multiple |
Molecule ID | 536828 |
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 | 0:09:05 (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