Molecule Type | heteromolecule |
Residue Name (RNME) | 6QRE |
Formula | C20H22N8O5 |
IUPAC InChI Key | VWQRWJOBLFNQBS-ZDUSSCGKSA-N |
IUPAC InChI | InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9,21-22H2,1H3,(H,25,31)(H,29,30)(H,32,33)/t13-/m0/s1 |
IUPAC Name | (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid |
Common Name | Methotrexate |
Canonical SMILES (Daylight) | OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N(CC1=[N]=C2[C](=[N]=C1)=[N]=[C](=[N]=C2N)N)C |
Number of atoms | 55 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335843 |
ChemSpider ID | 112728 |
ChEMBL ID | 34259 |
Clinial Phase (ChEMBL) | 4 |
PDB hetId | MTX |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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