{
  "version": "https://jsonfeed.org/version/1.1",
  "title": "chem-bla-ics",
  "description": "Chemblaics (pronounced chem-bla-ics) is the science that uses open science and computers to solve problems in chemistry, biochemistry and related fields.",
  "home_page_url": "https://chem-bla-ics.linkedchemistry.info/",
  "feed_url": "https://chem-bla-ics.linkedchemistry.info/2010/12/10/how-many-hydrogen-bond-acceptor-groups.json",
  "icon": "https://chem-bla-ics.linkedchemistry.info/assets/images/chem-bla-ics_logo.png",
  "language": "en",
  "authors": [
    {
      "name": "Egon Willighagen",
      "url": "https://orcid.org/0000-0001-7542-0286",
      "_orcid": "0000-0001-7542-0286"
    }
  ],
  "items": [

    {
      "id": "https://doi.org/10.59350/em56e-x5385",
      "url": "https://chem-bla-ics.linkedchemistry.info/2010/12/10/how-many-hydrogen-bond-acceptor-groups.html",
      "title": "How many hydrogen-bond acceptor groups does triazole have?",
      "content_html": "<p><a href=\"http://en.wikipedia.org/wiki/Andrew_S.I.D._Lang\">Andrew</a> asked me about the\nH-bond donor capabilities of <a href=\"http://en.wikipedia.org/wiki/1,2,4-Triazole\">1,2,4-triazole</a>:</p>\n\n<p><img src=\"/assets/images/1,2,4-triazole.png\" alt=\"\" /></p>\n\n<p>Apparently, the way he uses the <a href=\"http://cdk.sf.net\">CDK</a> library, it returns\n<a href=\"https://sourceforge.net/tracker/index.php?func=detail&amp;aid=3133610&amp;group_id=20024&amp;atid=120024\">zero H-bond donor groups</a>,\nas is visible in <a href=\"http://showme.physics.drexel.edu/onsc/models/AbrahamDescriptorsModel001.php?commonname=1,2,4-triazole\">his application</a>\ndown the bottom of the page. When start from the PubChem entry, it correctly\ndetects on H-bond donor group, so it seems to have to do with implicit hydrogens\n(not uncommon). Debugging will continue later, when I am done analyzing the\n<a href=\"http://www.beilstein-journals.org/bjoc/\">Beilstein Journal of Organic Chemistry</a>\nliterature with <a href=\"oscar3-chem.sf.net\">Oscar</a>.</p>\n\n<p>But, I do like to put this question out in the open: how many <em>H-bond acceptor</em>\ngroups does this triazole have? The CDK calculates 3 groups, while <a href=\"http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=9257&amp;loc=ec_rcs\">PubChem\ncounts 2</a>.\n<a href=\"http://www.chemspider.com/RecordView.aspx?rid=16b4a40c-0eaf-45ed-bbf3-10baed079a9b\">ChemSpider thinks 3</a>\ntoo.</p>\n\n<p>Intuitively, I would agree with the CDK and ChemSpider: the nitrogen which acts\nas the single H-bond donor still have a free electron pair. What do you think?\nIs <a href=\"http://pubchem.ncbi.nlm.nih.gov/\">PubChem</a> wrong, or is the CDK and <a href=\"http://chemspider.com\">ChemSpider</a>\nwrong? Can this special nitrogen be both a donor and acceptor at the same time?\nI think so. However, I do not know how I can easily search <a href=\"http://wwmm.ch.cam.ac.uk/crystaleye/\">CrystalEye</a>\nfor this. Bonus points for answering the <a href=\"http://blueobelisk.shapado.com/questions/how-can-i-searched-crystaleye-for-particular-packing-types\">Blue Obelisk eXchange question</a>.</p>",
      "summary": "Andrew asked me about the H-bond donor capabilities of 1,2,4-triazole:",
      "image": "https://chem-bla-ics.linkedchemistry.info/assets/images/1,2,4-triazole.png",
      "date_published": "2010-12-10T00:00:00+00:00",
      "date_modified": "2010-12-10T00:00:00+00:00",
      "tags": ["beilstein","cdk","cheminf","chemistry","chemspider","pubchem"],
      
      
      
      
      
      
        "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286" } ]
      
    }

  ]
}