Molecule Type | heteromolecule |
Residue Name (RNME) | YHNZ |
Formula | C24H14N8 |
IUPAC InChI Key | WZTBVZWQQOHMHB-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C24H18N8/c1-2-30-9-10-4-25-15-7-29-14-6-28-13-3-11-5-26-16-8-27-12(1)20-22(16)31(11)24-19(13)17(14)18(15)21(10)32(24)23(20)30/h1-8,17,22-23,25-29H,9H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C1=CC2=C3[C@H]4N1Cc1c[nH]c5c6c1n4c1n4[C@@H]3C(=CN2)NC=c4cc2c1[C@H]6c([nH]c5)c[nH]2 |
Number of atoms | 46 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 719202 |
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 | 11:14:08 (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