Molecule Type | heteromolecule |
Residue Name (RNME) | VSP9 |
Formula | C48H36N4Zn |
IUPAC InChI Key | OAVGNIUJWXEAQQ-NHZJRHMYSA-N |
IUPAC InChI | InChI=1S/C48H36N4.Zn/c1-29-5-13-33(14-6-29)45-37-21-23-39(49-37)46(34-15-7-30(2)8-16-34)41-25-27-43(51-41)48(36-19-11-32(4)12-20-36)44-28-26-42(52-44)47(40-24-22-38(45)50-40)35-17-9-31(3)10-18-35;/h5-28H,1-4H3;/q-2;+2/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-; |
IUPAC Name | |
Common Name | [5,10,15,20-Tetrakis(4-methylphenyl)porphyrinato(2-)-kappa~2~N~21~,N~23~]zinc |
Canonical SMILES (Daylight) | Cc1ccc(cc1)C1=c2ccc3n2[Zn@@]24n5c1ccc5C(=c1n2c(cc1)C(=c1n4c(=C3c2ccc(cc2)C)cc1)c1ccc(cc1)C)c1ccc(cc1)C |
Number of atoms | 89 |
Net Charge | 4 |
Forcefield | multiple |
Molecule ID | 309852 |
ChemSpider ID | 26477685 |
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 | 0:09:53 (hh:mm:ss) |
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