C20H26N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QKBM
FormulaC20H26N4O2
IUPAC InChI Key
XIAUEXMFPDCJOK-INIZCTEOSA-N
IUPAC InChI
InChI=1S/C20H26N4O2/c1-26-18(25)12-16(15-3-2-4-17(11-15)20(23)24)10-7-13-5-8-14(9-6-13)19(21)22/h2-6,8-9,11,16H,7,10,12,21-24H2,1H3/t16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)C[C@@H](c1cccc(c1)C(=[NH2])N)CCc1ccc(cc1)C(=[NH2])N
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID299139
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

Available charge assignments

OFraMP_ID: 12

OFraMP_hash: 7801c

Total charge: 1.97 
C1: -0.157
C10: 0.209
C11: -0.151
C12: 0.123
C13: -0.111
C14: -0.581
C15: -0.094
C16: 0.775
C17: -0.111
C19: -0.157
C2: -0.060
C20: 0.775
C22: 0.827
C3: -0.254
C4: 0.106
C5: -0.171
C6: -0.094
C7: -0.157
C8: -0.063
C9: 0.021
H1: 0.131
H10: 0.012
H112: 0.090
H113: 0.061
H13: 0.130
H142: 0.145
H143: 0.171
H17: 0.130
H19: 0.143
H2: 0.136
H3: 0.179
H41: 0.463
H42: 0.451
H5: 0.114
H7: 0.143
H81: 0.096
H82: 0.096
H83: 0.096
H92: -0.006
H93: 0.029
HN11: 0.445
HN12: 0.462
HN21: 0.468
HN22: 0.434
HN31: 0.465
HN32: 0.446
N1: -0.816
N2: -0.811
N3: -0.826
N4: -0.825
O3: -0.573
O4: -0.384
Equivalent atoms within the molecule as predicted by the ATB algorithm. Atom name and unique equivalence class integer code (in brackets) is given for each atom. Node color also maps to the equivalence class.<br>Click to toggle size.

Fig 1. Equivalent atoms within the molecule as predicted by the ATB algorithm. Atom name and unique equivalence class integer code (in brackets) is given for each atom. Node color also maps to the equivalence class.
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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:

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.
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Data

Current Processing StateCompleted
Total Processing Time0:04:03 (hh:mm:ss)

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Calculated Solvation Free Energy

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