Molecule Type | heteromolecule |
Residue Name (RNME) | IC4O |
Formula | C48H36N8Zn |
IUPAC InChI Key | LVJYOTKMLNLRJK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C48H40N8.Zn/c1-47(2,3)29-15-17-31-37(23-29)45-51-39(31)49-41-34-20-26-12-8-10-14-28(26)22-36(34)44(54-41)56-46-38-24-30(48(4,5)6)16-18-32(38)40(52-46)50-42-33-19-25-11-7-9-13-27(25)21-35(33)43(53-42)55-45;/h7-18,23-24H,19-22H2,1-6H3;/q-2;+2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC(c1ccc2=[C]3=[N]=C4[N]5=[C](=[N]=c6n7[Zn@]85N3[C](=c2c1)=[N]=C1C2=C([C](=[N]81)=[N]=c7c1c6cc(cc1)C(C)(C)C)Cc1c(C2)cccc1)C1=C4Cc2ccccc2C1)(C)C |
Number of atoms | 93 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 367088 |
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 | 0:12:21 (hh:mm:ss) |
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