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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 | Template |
Total Processing Time | NA (hh:mm:ss) |
Molecule Type | nucleic acid |
Residue Name (RNME) | PXHP |
Formula | C206H242N75O160P22 |
IUPAC InChI Key | MITXXOUXDFUBDE-FSBRMGNQSA-N |
IUPAC InChI | None |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NC1=[N]=[C](=O)N(C=C1)[C@@H]1O[C@H]([C@H]([C@H]1O)O[P@](=O)(OC[C@H]1O[C@@H]([C@@H]([C@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@H]1O[P@@](=O)(OC[C@H]1O[C@@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)O)O)N1[C@H](N)NC(=O)[C@H]2C1=[N]=CN2)O)O)n1ccc(=O)[nH]c1=O)O)O)N1C=CC(=[N]=[C]1=O)N)O)O)N1C=CC(=[N]=[C]1=O)N)O)O)N1[C@H](N)NC(=O)[C@H]2C1=[N]=CN2)O)O)N1[C@H](N)NC(=O)[C@H]2C1=[N]=CN2)O)O)N1C=CC(=[N]=[C]1=O)N)O)O)N1C=CC(=[N]=[C]1=O)N)O)CO[P@](=O)(O[C@H]1[C@@H](CO[P@@](=O)(O[C@@H]2[C@@H](CO[P@@](=O)(O[C@@H]3[C@@H](CO[P@](=O)(O[C@@H]4[C@@H](CO[P@](=O)(O[C@@H]5[C@@H](CO[P@@](=O)(O[C@H]6[C@@H](CO[P@@](=O)(O[C@@H]7[C@@H](CO[P@](=O)(O[C@H]8[C@@H](CO[P@@](=O)(O[C@@H]9[C@@H](CO[P@](=O)(O[C@@H]%10[C@@H](CO[P@@](=O)(O[C@@H]%11[C@@H](CO[P@](=O)(O[C@@H]%12[C@@H](COP(=O)(O)O)O[C@H]([C@@H]%12O)n%12ccc(=O)[nH]c%12=O)O)O[C@H]([C@@H]%11O)N%11C=[N]=C%12C%11=[N]=[CH]=[N]=C%12N)O)O[C@H]([C@@H]%10O)n%10ccc(=O)[nH]c%10=O)O)O[C@H]([C@@H]9O)n9ccc(=O)[nH]c9=O)O)O[C@@H]([C@@H]8O)N8[C@H](N)NC(=O)[C@H]9C8=[N]=CN9)O)O[C@H]([C@@H]7O)N7C=CC(=[N]=[C]7=O)N)O)O[C@H]([C@H]6O)N6C=[N]=C7C6=[N]=[CH]=[N]=C7N)O)O[C@H]([C@@H]5O)N5C=CC(=[N]=[C]5=O)N)O)O[C@@H]([C@H]4O)n4ccc(=O)[nH]c4=O)O)O[C@H]([C@@H]3O)n3ccc(=O)[nH]c3=O)O)O[C@@H]([C@@H]2O)N2[C@H](N)NC(=O)[C@H]3C2=[N]=CN3)O)O[C@@H]([C@H]1O)N1[C@H](N)NC(=O)[C@@H]2C1=[N]=CN2)O |
Number of atoms | 705 |
Net Charge | -23 |
Forcefield | multiple |
Molecule ID | 715347 |
Visibility | Public |
Molecule Tags |
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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.