Molecule Type | heteromolecule |
Residue Name (RNME) | 7IEU |
Formula | C50H20 |
IUPAC InChI Key | WCJIYBACDHPLOU-JIPXPUAJSA-N |
IUPAC InChI | InChI=1S/C50H22/c1-2-22-24-5-7-31-35-17-19-39-37-15-13-32-28-4-3-23-21(1)41-25-6-8-27(42(22)41)29-11-12-34(46(31)44(24)29)36-18-20-40(50(39)48(35)36)38-16-14-33(47(32)49(37)38)30-10-9-26(25)43(23)45(28)30/h1-21,27H/t21-,27-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C1=CC2=c3ccc4c5c3c3[C@@H]6C2=C2[C@H]1c1ccc7c8c1c(=C2C=C6)ccc8c1c2c7ccc6c2c(cc1)c1c2c(c4ccc62)c(c5cc3)cc1 |
Number of atoms | 70 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 304230 |
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 | 0:07:50 (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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