Molecule Type | heteromolecule |
Residue Name (RNME) | WVI9 |
Formula | C31H31N5O |
IUPAC InChI Key | APIDLHXZLQAFHT-UZWMFBFFSA-N |
IUPAC InChI | InChI=1S/C31H32N5O/c1-20(32)35-14-12-25(13-15-35)37-26-10-11-28-27-4-2-3-5-29(27)36(30(28)18-26)19-21-6-7-22-8-9-23(31(33)34)17-24(22)16-21/h2-11,16-18,25,32H,12-15,19,33-34H2,1H3/b32-20+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC(=N)N1CCC(CC1)Oc1cc2c(c3ccccc3n2Cc2ccc3c(c2)cc(cc3)C(=[NH2])N)cc1 |
Number of atoms | 68 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313580 |
Visibility | Public |
Molecule Tags |
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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 | 0:07:23 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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