Stearicacid | C18H36O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)NN5J
FormulaC18H36O2
IUPAC InChI Key
QIQXTHQIDYTFRH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
IUPAC Name
Octadecanoic acid
Common NameStearicacid
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCCCC(=O)O
Number of atoms56
Net Charge0
Forcefieldmultiple
Molecule ID606872
ChemSpider ID5091
ChEMBL ID 46403
PDB hetId STE
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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:

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 Time0:03:08 (hh:mm:ss)

Other conformers for this molecule (1-11 of 11)

Compare All Topologies (12)RMSD Matrix (12)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
19790 C18H36O2 Octadecanoic acid 56 0 ATB N/A Compare with
32721 C18H36O2 Octadecanoic acid 56 0 ATB N/A Compare with
367798 C18H36O2 Octadecanoic acid 56 0 ATB N/A Compare with
600285 C18H36O2 Octadecanoic acid 56 0 ATB N/A Compare with
608972 C18H36O2 Octadecanoic acid 56 0 ATB N/A Compare with
1663 C18H36O2 Octadecanoic acid 56 0 ATB N/A Compare with
24719 C18H36O2 Octadecanoic acid 56 0 ATB N/A Compare with
359631 C18H36O2 Octadecanoic acid 56 0 ATB N/A Compare with
369371 C18H36O2 Octadecanoic acid 56 0 ATB N/A Compare with
608551 C18H36O2 Octadecanoic acid 56 0 ATB N/A Compare with
613380 C18H36O2 Octadecanoic acid 56 0 ATB N/A Compare with
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Similar compounds (1-70 of 70)

Molid  Formula  Iupac  Atoms  Charge  Curation 
613082 C18H35O2 Octadecanoic acid 55 -1 ATB
367798 C18H36O2 Octadecanoic acid 56 0 ATB
612675 C18H35O2 Octadecanoic acid 55 -1 ATB
612133 C18H35O2 Octadecanoic acid 55 -1 ATB
613073 C18H35O2 Octadecanoic acid 55 -1 ATB
612651 C18H35O2 Octadecanoic acid 55 -1 ATB
612101 C18H35O2 Octadecanoic acid 55 -1 ATB
613070 C18H35O2 Octadecanoic acid 55 -1 ATB
360185 C18H35O2 Octadecanoic acid 55 -1 ATB
612588 C18H35O2 Octadecanoic acid 55 -1 ATB
612769 C18H35O2 Octadecanoic acid 55 -1 ATB
612780 C18H35O2 Octadecanoic acid 55 -1 ATB
612561 C18H35O2 Octadecanoic acid 55 -1 ATB
612767 C18H35O2 Octadecanoic acid 55 -1 ATB
608972 C18H36O2 Octadecanoic acid 56 0 ATB
612253 C18H35O2 Octadecanoic acid 55 -1 ATB
608551 C18H36O2 Octadecanoic acid 56 0 ATB
612765 C18H35O2 Octadecanoic acid 55 -1 ATB
612244 C18H35O2 Octadecanoic acid 55 -1 ATB
612715 C18H35O2 Octadecanoic acid 55 -1 ATB
20369 C18H35O2 Octadecanoic acid 55 -1 ATB
612176 C18H35O2 Octadecanoic acid 55 -1 ATB
613380 C18H36O2 Octadecanoic acid 56 0 ATB
612705 C18H35O2 Octadecanoic acid 55 -1 ATB
6293 C18H35O2 Octadecanoic acid 55 -1 ATB
612170 C18H35O2 Octadecanoic acid 55 -1 ATB
613085 C18H35O2 Octadecanoic acid 55 -1 ATB
369371 C18H36O2 Octadecanoic acid 56 0 ATB
612677 C18H35O2 Octadecanoic acid 55 -1 ATB
612160 C18H35O2 Octadecanoic acid 55 -1 ATB
613080 C18H35O2 Octadecanoic acid 55 -1 ATB
366244 C18H35O2 Octadecanoic acid 55 -1 ATB
612658 C18H35O2 Octadecanoic acid 55 -1 ATB
363354 C18H33O2 Octadecanoic acid 53 3 ATB
612632 C18H35O2 Octadecanoic acid 55 -1 ATB
612080 C18H35O2 Octadecanoic acid 55 -1 ATB
612782 C18H35O2 Octadecanoic acid 55 -1 ATB
359631 C18H36O2 Octadecanoic acid 56 0 ATB
612584 C18H35O2 Octadecanoic acid 55 -1 ATB
612768 C18H35O2 Octadecanoic acid 55 -1 ATB
608976 C18H35O2 Octadecanoic acid 55 -1 ATB
612777 C18H35O2 Octadecanoic acid 55 -1 ATB
36988 C18H35O2 Octadecanoic acid 55 -1 ATB
612258 C18H35O2 Octadecanoic acid 55 -1 ATB
608552 C18H35O2 Octadecanoic acid 55 -1 ATB
612766 C18H35O2 Octadecanoic acid 55 -1 ATB
32721 C18H36O2 Octadecanoic acid 56 0 ATB
612247 C18H35O2 Octadecanoic acid 55 -1 ATB
608448 C18H35O2 Octadecanoic acid 55 -1 ATB
612763 C18H35O2 Octadecanoic acid 55 -1 ATB
24719 C18H36O2 Octadecanoic acid 56 0 ATB
612236 C18H35O2 Octadecanoic acid 55 -1 ATB
600319 C18H35O2 Octadecanoic acid 55 -1 ATB
612708 C18H35O2 Octadecanoic acid 55 -1 ATB
19790 C18H36O2 Octadecanoic acid 56 0 ATB
612175 C18H35O2 Octadecanoic acid 55 -1 ATB
613365 C18H35O2 Octadecanoic acid 55 -1 ATB
600285 C18H36O2 Octadecanoic acid 56 0 ATB
612679 C18H35O2 Octadecanoic acid 55 -1 ATB
1663 C18H36O2 Octadecanoic acid 56 0 ATB
363411 C18H35O2 Octadecanoic acid 55 0 Error
610423 C18H35O2 Octadecanoic acid 55 0 Error
359627 C18H36O2 Octadecanoic acid 56 -1 Error
36640 C18H36O2 Octadecanoic acid 56 0 Error
29212 C18H31O2 Octadecanoic acid 51 0 Error
606870 C18H35O2 Octadecanoic acid 55 0 Error
600297 C18H35O2 Octadecanoic acid 55 0 Error
612104 C18H35O2 Octadecanoic acid 55 0 Error
613072 C18H35O2 Octadecanoic acid 55 0 Error
612162 C18H35O2 Octadecanoic acid 55 0 Error
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