Methotrexate | C20H22N8O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)6QRE
FormulaC20H22N8O5
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 NameMethotrexate
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 atoms55
Net Charge0
Forcefieldmultiple
Molecule ID335843
ChemSpider ID112728
ChEMBL ID 34259
Clinial Phase (ChEMBL) 4
PDB hetId MTX
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

Processing Information

QM Processing Stage

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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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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Calculated Solvation Free Energy

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