C12H19N4O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VLEV
FormulaC12H19N4O6
IUPAC InChI Key
HAJNNGJRMOOARP-VMHSAVOQSA-N
IUPAC InChI
InChI=1S/C12H20N4O6/c1-5(9(18)13-4)15-11(20)8(12(21)22)16-10(19)6(2)14-7(3)17/h5-6,8H,1-4H3,(H,13,18)(H,14,17)(H,15,20)(H,16,19)(H,21,22)/t5-,6-,8+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@H](C(=O)O)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms41
Net Charge-1
Forcefieldmultiple
Molecule ID1210470
Visibility Public
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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
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Current Processing StateCompleted
Total Processing Time2 days, 1:18:25 (hh:mm:ss)

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