Molecule Type | heteromolecule |
Residue Name (RNME) | SBOK |
Formula | C50H62N2O4 |
IUPAC InChI Key | NJEZHCHNQGICLU-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C50H62N2O4/c1-5-9-13-17-21-33(22-18-14-10-6-2)51-47(53)39-29-25-35-37-27-31-41-46-42(32-28-38(44(37)46)36-26-30-40(48(51)54)45(39)43(35)36)50(56)52(49(41)55)34(23-19-15-11-7-3)24-20-16-12-8-4/h25-34H,5-24H2,1-4H3 |
IUPAC Name | |
Common Name | 2,9-Di(7-tridecanyl)isoquinolino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone |
Canonical SMILES (Daylight) | CCCCCCC(n1c(=O)c2ccc3c4c2c(c1=O)ccc4c1c2c3ccc3c2c(cc1)c(=O)n(c3=O)C(CCCCCC)CCCCCC)CCCCCC |
Number of atoms | 118 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 27323 |
ChemSpider ID | 9631794 |
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 | 0:21:18 (hh:mm:ss) |
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