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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 | 0:02:00 (hh:mm:ss) |
Error recorded | Unsupported angle value encountered: 36.68deg (O1A-PA-O2A). This often indicates there is an error in the submitted structure. |
Molecule Type | heteromolecule |
Residue Name (RNME) | KHE7 |
Formula | C21H30N7O17P3 |
IUPAC InChI Key | WOCRWVQORMAETH-NNYOXOHSSA-N |
IUPAC InChI | InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6,22H2,(H2,23,32)(H,36,37)(H,38,39)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 |
IUPAC Name | [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate |
Common Name | NADPH |
Canonical SMILES (Daylight) | O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=CCC(=C1)C(=O)N)CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O)O |
Number of atoms | 78 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 460897 |
ChemSpider ID | 5673 |
PDB hetId | NDP |
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.