Molecule Type | heteromolecule |
Residue Name (RNME) | R0DN |
Formula | C42H44N4 |
IUPAC InChI Key | FMCAWBVXBMTMNG-SZRGUQLDSA-N |
IUPAC InChI | InChI=1S/C42H44N4/c1-39-10-11-40(2,29-9-7-6-8-28(29)39)34-18-37-26(15-31(34)39)21-46-24-45(37)22-27-16-32-35(19-38(27)46)41(3)12-13-42(32,4)33-17-36-25(14-30(33)41)20-43-23-44(36)5/h6-9,14-19,43H,10-13,20-24H2,1-5H3/t39-,40+,41-,42-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CN1CNCc2c1cc1c(c2)[C@@]2(C)CC[C@]1(C)c1c2cc2c(c1)CN1CN2Cc2c1cc1c(c2)[C@]2(C)CC[C@@]1(C)c1c2cccc1 |
Number of atoms | 90 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 248332 |
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 | 0:03:49 (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