Molecule Type | heteromolecule |
Residue Name (RNME) | 5AD5 |
Formula | C29H32FN5O5 |
IUPAC InChI Key | RHJYBJJOAOKJJR-KYCJREJHSA-N |
IUPAC InChI | InChI=1S/C29H32FN5O5/c1-39-24-10-16(5-8-23(24)36)12-32-33-29(38)20-14-35(18-6-7-18)25-19(27(20)37)11-21(30)26(28(25)40-2)34-13-17-4-3-9-31-22(17)15-34/h5,8,10-11,14,17-18,22,31,36H,3-4,6-7,9,12-13,15H2,1-2H3/b33-32-/t17-,22-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C1CN[C@@H]2CN(C[C@H]2C1)c1c(OC)c2n(C3CC3)cc(c(=O)c2cc1F)C(=O)/N=N\Cc1ccc(O)c(c1)OC |
Number of atoms | 72 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 860275 |
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 | 0:06:06 (hh:mm:ss) |
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