Version2.1 2021-01-13T19:55:05Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 01-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H](C(=O)NCCCc1c(c(n(n1)c2ccc(cc2)F)N)C#N)Oc3cccc(c3Cl)Cl C46747772 RHF 6-31G(d) (6D,7F) C[C@H](C(=O)NCCCc1c(c(n(n1)c2ccc(cc2)F)N)C#N)Oc3cccc(c3Cl)Cl C01[X(C22H20Cl2F1N5O2)] 150 C1 528 N#Cc1c(CCCNC(=O)[C@H](Oc2cccc(c2Cl)Cl)C)nn(c1N)c1ccc(cc1)F N#Cc1c(CCCNC(=O)[C@H](Oc2cccc(c2Cl)Cl)C)nn(c1N)c1ccc(cc1)F C[C@@H](Oc1cccc(Cl)c1Cl)C(=O)NCCCc2nn(c(N)c2C#N)c3ccc(F)cc3 InChIKey=FOJFEVMXMDJGTB-CYBMUJFWSA-N InChI=1S/C22H20Cl2FN5O2/c1-13(32-19-6-2-4-17(23)20(19)24)22(31)28-11-3-5-18-16(12-26)21(27)30(29-18)15-9-7-14(25)8-10-15/h2,4,6-10,13H,3,5,11,27H2,1H3,(H,28,31)/t13-/m1/s1 InChI=1/C22H20Cl2FN5O2/c1-13(32-19-6-2-4-17(23)20(19)24)22(31)28-11-3-5-18-16(12-26)21(27)30(29-18)15-9-7-14(25)8-10-15/h2,4,6-10,13H,3,5,11,27H2,1H3,(H,28,31)/t13-/m1/s1/f/h28H C[C@H](C(=O)NCCCc1c(c(n(n1)c2ccc(cc2)F)N)C#N)Oc3cccc(c3Cl)Cl C01[X(C22H20Cl2F1N5O2)] 150 C01 528 N#Cc1c(CCCNC(=O)[C@H](Oc2cccc(c2Cl)Cl)C)nn(c1N)c1ccc(cc1)F N#C[C]1[C]([N][N@@]([C]1N)[C]1[CH][CH][C]([CH][CH]1)F)CCC[NH][C](=O)[C@H](O[C]1[CH][CH][CH][C]([C]1Cl)Cl)C C[C@@H](O[C]1[CH][CH][CH][C](Cl)[C]1Cl)C(=O)NCCC[C]2[N]N([C](N)[C]2C#N)[C]3[CH][CH][C](F)[CH][CH]3 InChIKey=FOJFEVMXMDJGTB-CYBMUJFWSA-N InChI=1S/C22H20Cl2FN5O2/c1-13(32-19-6-2-4-17(23)20(19)24)22(31)28-11-3-5-18-16(12-26)21(27)30(29-18)15-9-7-14(25)8-10-15/h2,4,6-10,13H,3,5,11,27H2,1H3,(H,28,31)/t13-/m1/s1 InChI=1/C22H20Cl2FN5O2/c1-13(32-19-6-2-4-17(23)20(19)24)22(31)28-11-3-5-18-16(12-26)21(27)30(29-18)15-9-7-14(25)8-10-15/h2,4,6-10,13H,3,5,11,27H2,1H3,(H,28,31)/t13-/m1/s1/f/h28H 3205.1962868187 -2285.1109699 1-A 28960.5927 123 405 528 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.83650 -104.83609 -26.32421 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1280.13 1293.36 1340.11 1342.57 1347.03 1379.31 1434.72 1441.16 1498.44 1548.83 1581.44 1583.14 1589.39 1601.93 1635.53 1645.94 1660.51 1662.36 1681.07 1708.21 1732.80 1750.84 1757.79 1759.95 1777.45 1801.64 1811.38 1838.90 1860.03 1878.76 1913.59 1940.71 1942.21 2000.77 2014.81 2029.48 2053.87 2072.15 2079.52 2099.36 2115.74 2131.21 2179.38 2188.48 2245.85 2247.35 2262.28 2269.86 2312.67 2339.65 2343.70 2349.65 2354.49 2366.76 2371.42 2393.65 2448.91 2471.72 2497.06 2556.08 2560.89 2561.37 2586.48 2624.42 2643.33 2786.27 3707.35 4616.69 4630.95 4645.41 4653.82 4690.34 4704.68 4715.01 4742.74 4756.22 4784.68 4866.68 4884.27 4892.72 4906.08 4910.99 4916.95 4924.77 5455.14 5604.41 5607.97 0.425673 0.454230 0.455174 0.358530 -2284.685297 -2284.656740 -2284.655796 -2284.752440 3.241456D-04 MUNgauss RevisionA2.0 retrievium 13-Jan-2021 DUDE C[C@H](C(=O)NCCCc1c(c(n(n1)c2ccc(cc2)F)N)C#N)Oc3cccc(c3Cl)Cl C46747772 RHF 6-31G(d) (6D,10F) C1 475.097809 |X|Y|Z| 55.424282 42.682007 155.135327 71.595414 24 6 7 8 20 3 1 |36.858105| |12.497896|36.858105| |8.808053|17.605620|0.500000| |7.619447|12.467933|0.252645|36.858105| |6.508718|8.104153|0.203543|15.824513|73.516695| |5.462727|7.780270|0.169768|14.237150|15.048112|53.358707| |4.021535|4.990004|0.120613|7.805840|12.088950|17.885957|36.858105| |3.308947|4.144511|0.108855|5.822342|9.805418|10.442441|12.465762|36.858105| |2.688485|3.153251|0.083586|4.117701|7.363265|6.765754|7.525090|12.411844|36.858105| |2.321631|2.707359|0.074078|3.338445|6.016981|5.177831|4.916004|7.540962|12.703397|36.858105| |2.114783|2.469379|0.068030|2.917137|5.101433|4.536533|4.024851|5.705262|7.261226|13.358903|36.858105| |1.904347|2.190496|0.061294|2.530206|4.512706|3.780159|3.223708|4.285274|5.164301|8.571276|13.803598|36.858105| |1.935478|2.206634|0.062014|2.581272|4.740947|3.768129|3.244205|4.289282|5.334707|8.963397|8.749082|14.249639|53.358707| 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|1.675720|1.878208|0.053908|2.108050|3.902789|2.955725|2.395076|2.934085|3.244870|4.250337|4.379065|6.113393|10.645113|7.321852|13.746386|7.920052|6.860068|8.013505|13.746368|36.858105| |1.358660|1.467237|0.041923|1.612230|3.024967|2.211527|1.761007|2.004123|2.191374|2.551567|2.499713|2.970281|4.724991|4.135703|4.681529|5.313340|8.169817|14.351265|8.176141|5.311304|97.533100| |1.713958|1.954598|0.055004|2.195734|3.887244|3.243184|2.670424|3.364921|3.806697|5.335441|7.665575|13.937621|10.867243|7.312614|6.385346|4.614442|3.731600|3.689840|4.395635|6.077921|6.723460|53.358707| |2.093770|2.454021|0.066886|2.837642|4.795094|4.537262|3.916953|5.198363|5.879169|7.404324|13.412886|7.639116|7.293933|7.174942|3.884343|3.256446|2.662792|2.510129|2.754080|3.428113|4.815350|8.404777|36.858105| |2.037226|2.378790|0.064399|2.687594|4.455623|4.330907|3.612467|4.448400|4.698769|5.230593|7.443436|5.379615|5.546851|5.470203|3.176555|2.740694|2.311355|2.203210|2.402353|2.895787|4.309233|6.695806|16.722570|53.358707| |7.853800|13.474678|0.257715|7.954735|9.664199|9.956269|4.710826|3.952568|3.024679|2.617836|2.460883|2.160025|2.891730|3.205210|1.886573|1.749012|1.580232|1.530169|1.616357|1.800705|3.141759|2.652316|2.529662|3.422574|73.516695| |5.926786|7.872718|0.203141|5.243342|7.253551|6.713979|3.612756|3.241230|2.579459|2.314293|2.230714|1.991340|2.644239|2.865426|1.744614|1.612743|1.470891|1.438979|1.527330|1.689949|2.973031|2.492744|2.315275|3.173113|25.242696|36.858105| |5.555505|6.575517|0.200118|4.414644|6.595011|5.330176|3.031165|2.806242|2.289599|2.098614|2.023573|1.844818|2.472772|2.654256|1.657654|1.536192|1.415754|1.395819|1.482416|1.624344|2.903109|2.330306|2.068094|2.810523|14.027423|13.756291|36.858105| |4.020480|4.450795|0.133370|3.358164|5.210596|4.227551|2.528474|2.396263|2.009176|1.877218|1.840437|1.697208|2.259972|2.388020|1.527763|1.415992|1.314570|1.304984|1.388637|1.511365|2.730138|2.176715|1.895240|2.600309|9.260976|7.940554|13.746245|36.858105| |3.377350|3.747839|0.107175|2.992921|4.619866|3.950600|2.406609|2.291488|1.941343|1.821832|1.813087|1.666522|2.191845|2.298795|1.476428|1.366229|1.266939|1.257896|1.340105|1.460539|2.631674|2.154536|1.900111|2.648166|8.205969|6.833062|7.920399|13.835684|36.858105| |3.458505|3.950474|0.107712|3.217635|4.831371|4.428576|2.669610|2.511388|2.109184|1.957844|1.957813|1.772251|2.308632|2.432017|1.536821|1.419181|1.305909|1.289103|1.372895|1.507586|2.683168|2.281027|2.086863|2.945620|9.411390|7.911629|6.886455|7.994916|13.731886|36.858105| |4.287486|5.207378|0.134552|4.105635|5.865495|5.754529|3.286110|2.998458|2.442692|2.214531|2.184881|1.943710|2.537897|2.715926|1.669569|1.540446|1.404978|1.376413|1.463344|1.619869|2.846610|2.461476|2.328100|3.268429|14.563669|13.599883|7.920192|6.889432|7.906325|13.764510|36.858105| |3.764471|4.506902|0.110677|4.027633|5.708051|6.289170|3.694396|3.290054|2.693620|2.395627|2.381828|2.069886|2.665401|2.868455|1.727517|1.595654|1.441809|1.399907|1.483336|1.653856|2.880619|2.605961|2.613532|3.755963|11.920682|7.049341|4.774130|4.236416|4.746147|6.995445|11.000242|448.794386| |2.693803|2.989604|0.080842|2.604058|4.002453|3.697430|2.336947|2.228334|1.926152|1.809222|1.842003|1.673257|2.154802|2.243179|1.437168|1.329369|1.226295|1.211982|1.289765|1.412185|2.529805|2.182972|1.998630|2.878046|6.715212|4.741974|4.234296|4.805898|7.105603|10.991973|7.001521|48.014762|448.794386| |17.572219|8.862801|0.173337|6.912591|10.343591|7.551876|4.152746|3.273716|2.700121|2.294953|2.088386|1.866433|2.572275|2.895083|1.713513|1.637402|1.495147|1.430800|1.478130|1.617361|2.966856|2.283557|2.084576|2.777980|12.681904|5.303060|4.659871|3.561034|3.138105|3.316873|4.142415|31.188273|21.355401|0.500000| |17.585906|8.803235|0.209915|5.518299|8.639846|5.907328|3.332266|2.850742|2.362109|2.085127|1.931027|1.756188|2.416371|2.667825|1.629169|1.546323|1.426300|1.383187|1.439165|1.564885|2.884530|2.178013|1.925340|2.570683|12.468767|6.247573|6.498740|4.654401|3.760242|3.713252|4.456706|29.525356|22.706372|0.301405|0.500000| |17.619118|8.881041|0.212630|7.045657|12.761095|6.668415|3.848939|3.225313|2.667980|2.313182|2.079603|1.891333|2.654393|2.992743|1.790963|1.713181|1.574100|1.512865|1.562955|1.701559|3.142631|2.309412|2.023989|2.650673|10.112871|4.575866|4.523363|3.458276|2.917484|2.932839|3.494583|25.200428|18.888007|0.300291|0.300086|0.500000| |5.215023|7.460502|0.161595|9.482709|10.880871|26.078476|8.968318|6.310591|4.353166|3.474735|3.184814|2.651658|3.515515|4.030023|2.211185|2.039643|1.798189|1.711718|1.804858|2.052155|3.461518|3.152045|3.314663|4.445366|15.792159|5.794681|4.265993|3.379908|3.233354|3.770664|5.157025|48.617853|25.061567|0.149667|0.120426|0.123369|0.500000| |3.593437|4.261236|0.102375|5.851819|9.000864|12.612472|17.565571|8.827813|6.868473|4.573446|3.910322|3.093475|4.135930|5.004785|2.522409|2.367147|2.034273|1.881153|1.950909|2.241591|3.759211|3.532517|3.996745|5.180196|7.647418|3.388878|2.811695|2.390613|2.324680|2.621813|3.215060|30.683072|18.889801|0.106616|0.084752|0.093903|0.226519|0.500000| 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|3.149570|4.019927|0.106717|5.213265|8.261077|9.526630|8.872486|17.538738|8.805207|6.897640|6.165344|4.455398|5.665494|6.781509|3.233938|2.830668|2.373111|2.234703|2.409082|2.896755|4.363896|4.862592|6.221645|7.394528|7.238622|3.420219|2.914456|2.513319|2.442975|2.719551|3.254977|29.299554|19.521623|0.086218|0.076994|0.083280|0.181735|0.212166|0.173839|0.302391|0.500000| |2.545516|2.937057|0.076589|3.727979|6.462142|6.311754|6.925958|8.820391|17.524556|8.994416|6.661261|4.682441|6.207106|8.124599|3.476276|3.233335|2.625139|2.351771|2.431749|2.894729|4.562860|4.899076|6.149969|6.988333|5.155392|2.487219|2.185142|1.933179|1.892598|2.079337|2.405683|21.937449|15.490175|0.072366|0.062563|0.069291|0.117683|0.207672|0.172157|0.173466|0.210065|0.500000| 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