Version2.1 2021-01-09T04:20:03Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 14-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc2nc(cn2c1)COc3ccc(cc3)C(=O)NNC(=O)C4=c5ccccc5=[NH+]C4 C64186071 RHF 6-31G(d) (6D,7F) Cc1ccc2nc(cn2c1)COc3ccc(cc3)C(=O)NNC(=O)C4=c5ccccc5=[NH+]C4 C01[X(C25H22N5O3)] 159 C1 539 Cc1ccc2n(c1)cc(n2)COc1ccc(cc1)C(=O)NNC(=O)C1=c2ccccc2=[NH+]C1 Cc1ccc2n(c1)cc(n2)COc1ccc(cc1)C(=O)NNC(=O)C1=c2ccccc2=[NH+]C1 Cc1ccc2nc(COc3ccc(cc3)C(=O)NNC(=O)C4=C5C=CC=CC5=[NH+]C4)cn2c1 InChIKey=IUNWLPVGGPYWQT-UHFFFAOYSA-O InChI=1S/C25H21N5O3/c1-16-6-11-23-27-18(14-30(23)13-16)15-33-19-9-7-17(8-10-19)24(31)28-29-25(32)21-12-26-22-5-3-2-4-20(21)22/h2-11,13-14H,12,15H2,1H3,(H,28,31)(H,29,32)/p+1 InChI=1/C25H21N5O3/c1-16-6-11-23-27-18(14-30(23)13-16)15-33-19-9-7-17(8-10-19)24(31)28-29-25(32)21-12-26-22-5-3-2-4-20(21)22/h2-11,13-14H,12,15H2,1H3,(H,28,31)(H,29,32)/p+1/fC25H22N5O3/h26,28-29H/q+1 Cc1ccc2nc(cn2c1)COc3ccc(cc3)C(=O)NNC(=O)C4=c5ccccc5=[NH+]C4 C01[X(C25H22N5O3)] 159 C01 539 Cc1ccc2n(c1)cc(n2)COc1ccc(cc1)C(=O)NNC(=O)C1=c2ccccc2=[NH+]C1 O=[C]([NH]NC(=O)[C]1[CH][CH][C]([CH][CH]1)OC[C]1[N][C]2[CH]=[CH][C](=CN2C=1)C)C1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1 CC1=CN2C=C(CO[C]3[CH][CH][C]([CH][CH]3)C(=O)NNC(=O)C4=C5C=CC=C[C]5NC4)[N][C]2C=C1 InChIKey=NJODNIXXOSPXRV-UHFFFAOYSA-N InChI=1S/C25H22N5O3/c1-16-6-11-23-27-18(14-30(23)13-16)15-33-19-9-7-17(8-10-19)24(31)28-29-25(32)21-12-26-22-5-3-2-4-20(21)22/h2-11,13-14,26H,12,15H2,1H3,(H,28,31)(H,29,32) InChI=1/C25H22N5O3/c1-16-6-11-23-27-18(14-30(23)13-16)15-33-19-9-7-17(8-10-19)24(31)28-29-25(32)21-12-26-22-5-3-2-4-20(21)22/h2-11,13-14,26H,12,15H2,1H3,(H,28,31)(H,29,32)/f/h28-29H 2807.8376974488 -1456.1176965 1-A 39418.6557 115 424 539 |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| -20.66649 -20.66288 -20.62642 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0.8571 0.8355 0.4259 0.3753 0.2651 0.3352 0.7835 0.5904 0.3332 0.4650 0.5228 0.4845 0.5604 0.5049 0.6461 0.4504 0.3213 0.0682 0.0818 0.3362 0.8571 0.8571 0.8571 0.8521 0.5783 0.5893 0.7824 0.6488 0.4549 0.7953 0.2376 0.3503 0.3328 0.2972 0.2571 0.3767 0.4408 0.4926 0.3647 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 6 6 6 6 6 7 6 6 7 6 6 8 6 6 6 6 6 6 6 8 7 7 6 8 6 6 6 6 6 6 6 7 1 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 2680.3855 70883.1816 73530.1192 1.00000 0.00140 0.00000 -0.00140 1.00000 0.00000 -0.00000 -0.00000 1.00000 1 0.03231 0.00122 0.00118 0.67331 0.02546 0.02454 6.55 8.50 18.76 29.43 38.80 53.42 67.85 80.04 106.01 131.32 158.07 193.10 216.30 221.06 265.41 287.48 304.84 318.81 343.47 394.14 413.91 444.43 486.80 509.84 533.59 534.73 546.29 597.91 606.70 660.74 673.30 677.87 690.73 725.09 757.52 771.14 787.60 789.74 816.39 826.05 879.88 887.24 919.79 938.30 950.16 1000.57 1022.90 1040.99 1103.93 1131.63 1139.40 1143.39 1174.02 1190.21 1191.13 1213.25 1217.76 1247.10 1263.26 1315.97 1320.13 1337.73 1351.36 1371.74 1372.88 1379.94 1412.20 1424.75 1467.82 1508.23 1510.40 1528.14 1578.67 1595.02 1600.44 1602.80 1614.19 1621.12 1636.21 1642.48 1665.58 1668.89 1686.78 1687.51 1719.28 1768.84 1775.37 1809.81 1814.44 1822.73 1839.35 1865.41 1874.45 1898.17 1899.71 1909.58 1915.18 1982.56 1986.61 1991.74 2043.27 2048.05 2070.11 2072.77 2089.28 2116.08 2129.81 2150.61 2178.40 2203.63 2250.18 2258.32 2274.13 2282.50 2285.51 2292.82 2296.04 2333.12 2353.39 2362.24 2393.51 2402.57 2448.49 2457.01 2477.89 2520.72 2522.17 2534.23 2560.27 2585.02 2597.73 2667.52 2690.00 2722.73 2790.93 4622.21 4637.57 4645.51 4702.16 4702.26 4715.43 4732.87 4847.45 4859.95 4881.44 4892.21 4901.41 4906.43 4913.99 4914.13 4920.51 4922.84 4974.43 5017.73 5539.88 5551.85 5659.17 0.467810 0.493548 0.494492 0.403563 -1455.649887 -1455.624149 -1455.623205 -1455.714134 3.049774D-04 MUNgauss RevisionA2.0 retrievium 09-Jan-2021 DUDE Cc1ccc2nc(cn2c1)COc3ccc(cc3)C(=O)NNC(=O)C4=c5ccccc5=[NH+]C4 C64186071 RHF 6-31G(d) (6D,10F) C1 440.172265 |X|Y|Z| 194.016423 40.176266 12.709127 46.270898 30 6 7 8 24 5 1 |36.858105| |12.585751|36.858105| |7.418065|13.235337|36.858105| |4.997439|7.824178|14.133872|36.858105| |4.420269|6.813036|7.972905|13.376366|36.858105| |3.402186|4.660826|5.225492|7.678797|14.569562|53.358707| |3.221044|4.259228|4.284477|5.409823|9.012490|19.134637|36.858105| |3.820114|5.171888|4.673529|5.379231|8.655757|11.545709|14.054839|36.858105| |5.070738|8.076988|7.008252|7.965636|13.931295|11.714604|8.798769|13.827092|53.358707| |7.644700|14.162998|7.980990|6.854347|7.920851|7.383937|5.416080|7.629073|18.909879|36.858105| |2.577116|3.194843|3.227298|3.901848|5.399514|10.561645|12.761598|7.405979|7.132590|3.840418|36.858105| |2.444256|2.936354|2.837907|3.243293|4.275880|7.156566|8.074634|6.773320|6.259695|3.593076|13.497923|73.516695| |2.090823|2.436752|2.372686|2.666276|3.320071|5.398544|5.255152|4.602771|4.737004|2.877596|7.994785|25.434823|36.858105| |1.975937|2.247885|2.144166|2.340243|2.836459|4.367344|4.092944|3.940087|4.173707|2.648925|5.245130|14.635287|13.632953|36.858105| |1.730353|1.934969|1.861599|2.016152|2.373154|3.613890|3.208374|3.073641|3.423220|2.224755|3.985078|9.464292|7.937013|13.892172|36.858105| |1.606905|1.798050|1.761258|1.924769|2.240015|3.459736|2.980332|2.756276|3.139341|2.032857|3.780088|8.219786|6.824852|7.908554|13.623879|36.858105| |1.668451|1.892317|1.883013|2.095927|2.459097|3.913872|3.356083|2.961866|3.363724|2.133559|4.515648|9.292069|7.947093|6.893523|7.956438|13.722415|36.858105| |1.886499|2.183853|2.179887|2.471919|2.992595|4.944063|4.425891|3.717596|4.072699|2.500990|6.712857|14.053713|13.684407|7.901845|6.865298|7.884767|13.778054|36.858105| |1.432342|1.579885|1.549661|1.675454|1.908836|2.894810|2.421202|2.274644|2.665244|1.760331|2.929134|6.054938|4.464988|5.106284|7.758876|12.897683|7.519154|5.018737|36.858105| |1.379450|1.506636|1.466001|1.567745|1.773754|2.646834|2.207409|2.119949|2.502858|1.676226|2.592648|5.383468|3.804040|4.564823|6.798264|8.025263|5.237919|3.977528|15.762867|73.516695| |1.341087|1.477002|1.464751|1.588668|1.789876|2.721611|2.225476|2.064371|2.459217|1.626310|2.676894|5.278893|3.739953|3.933941|5.167010|7.818341|6.563252|4.446082|13.983761|15.366091|53.358707| |1.227572|1.338585|1.325989|1.425707|1.586279|2.378874|1.920295|1.805022|2.182234|1.462016|2.245320|4.373321|2.969562|3.157676|3.990343|5.182145|4.456320|3.368045|8.215146|13.369255|18.872697|53.358707| |1.154182|1.255483|1.252159|1.346670|1.484381|2.222463|1.766794|1.653604|2.023299|1.359418|2.045952|3.887520|2.573594|2.654243|3.185520|3.989451|3.727273|2.940660|5.375778|8.782704|11.081999|19.599551|36.858105| |1.160027|1.266665|1.272842|1.376841|1.514649|2.282729|1.799211|1.664587|2.043859|1.366624|2.094067|3.904554|2.569172|2.568548|2.998437|3.790276|3.787158|3.012345|4.701541|7.289120|9.605057|11.611785|15.830112|73.516695| 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|0.877357|0.936069|0.938387|0.993859|1.063563|1.553389|1.197140|1.138889|1.440985|0.990964|1.320680|2.431199|1.507719|1.533355|1.702054|1.899813|1.850379|1.638292|2.180281|3.862389|3.414518|4.038749|3.625605|6.348509|4.660466|6.876797|7.835324|13.129187|36.858105| |0.887227|0.945198|0.943072|0.996356|1.069158|1.558339|1.207955|1.155106|1.456913|1.003692|1.332366|2.475646|1.541232|1.586976|1.778130|1.973479|1.886462|1.661392|2.302175|4.165946|3.568219|4.337157|3.818974|6.303233|5.296052|7.614035|6.564598|7.688569|14.059274|36.858105| |0.946367|1.011651|1.007071|1.066458|1.151656|1.685351|1.315951|1.256706|1.573704|1.079937|1.463721|2.743017|1.728504|1.793643|2.044168|2.298343|2.164719|1.871795|2.764813|5.042225|4.370381|5.619990|5.118636|7.885165|8.431272|13.073298|7.590422|6.819705|8.097889|13.470692|36.858105| 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|17.589321|8.857695|7.204781|4.774690|3.971681|4.248124|2.881758|3.272745|5.750341|5.639860|2.351011|3.923878|1.912782|1.802383|1.595413|1.496560|1.559227|1.751999|1.342762|2.297205|1.723522|1.583525|1.099670|1.970401|1.017566|0.959878|0.944239|0.886755|0.846620|0.854132|0.908151|1.258651|0.024891|0.994034|0.500000| |17.559574|8.813109|5.796736|4.277982|3.954809|4.276271|3.045541|3.636314|6.287738|6.737734|2.474821|4.238821|2.052229|1.959423|1.719702|1.589995|1.639977|1.844857|1.421082|2.443076|1.806404|1.657115|1.143041|2.036738|1.057375|0.992729|0.971173|0.909806|0.870344|0.881599|0.940502|1.309495|0.025925|1.037703|0.302647|0.500000| |17.559540|8.813125|5.797547|4.278320|3.954827|4.276255|3.045411|3.635988|6.287249|6.736556|2.474729|4.238562|2.052091|1.959240|1.719550|1.589885|1.639893|1.844774|1.420985|2.442894|1.806298|1.657020|1.142978|2.036635|1.057318|0.992661|0.971089|0.909723|0.870273|0.881540|0.940446|1.309438|0.025924|1.037667|0.302647|0.301736|0.500000| |6.924740|8.782997|17.722371|9.070810|5.650962|5.685827|3.484328|3.698920|6.836201|5.686786|2.761229|4.362926|2.099963|1.914311|1.686411|1.607099|1.713474|1.956565|1.429044|2.410421|1.850217|1.685953|1.175914|2.127578|1.079061|1.019308|1.009657|0.945829|0.896398|0.899368|0.956775|1.318184|0.025932|1.043105|0.222215|0.151115|0.151147|0.500000| |4.058494|5.563753|8.955739|17.760361|8.853514|9.318405|4.713832|4.376857|7.729119|4.946100|3.641630|5.305127|2.511453|2.191763|1.914424|1.855625|2.039091|2.389411|1.625162|2.692657|2.119238|1.905305|1.331241|2.434223|1.206124|1.137520|1.133301|1.055425|0.991082|0.989670|1.056502|1.448201|0.028301|1.152077|0.112810|0.098789|0.098798|0.215157|0.500000| |3.613820|4.568740|3.937730|4.241273|5.915767|7.874063|8.576854|17.857965|12.063342|6.689446|6.262601|12.297343|4.789527|4.358902|3.320012|2.872707|2.992739|3.689163|2.365380|3.966338|2.872308|2.515642|1.677582|2.973017|1.501822|1.372616|1.325518|1.212941|1.147523|1.170033|1.276816|1.793194|0.035086|1.463608|0.085118|0.098088|0.098076|0.089596|0.098637|0.500000| |6.918977|8.921011|5.612269|4.948783|5.710375|6.047325|4.777579|6.963843|12.485511|17.755303|3.589123|6.308718|2.872711|2.722326|2.280464|2.050065|2.114977|2.454169|1.779472|3.039529|2.217817|1.999401|1.358868|2.412636|1.241261|1.151583|1.119114|1.037917|0.988967|1.005580|1.083612|1.516223|0.029891|1.216831|0.139458|0.186737|0.186676|0.123557|0.107536|0.198635|0.500000| |2.416057|2.959921|3.046024|3.692543|4.880827|9.433155|8.980288|5.850012|6.191458|3.452657|17.570457|16.486033|7.082783|4.777375|3.810840|3.750637|4.611743|6.787816|2.932728|4.571553|3.709730|3.103755|2.092296|3.840333|1.802855|1.645832|1.618372|1.459018|1.347621|1.354553|1.487078|2.051854|0.039430|1.691189|0.061952|0.065139|0.063667|0.073467|0.098359|0.140329|0.089282|0.500000| |2.416093|2.959969|3.046069|3.692594|4.880899|9.433179|8.980422|5.850133|6.191564|3.452713|17.570459|16.486022|7.081672|4.776622|3.810284|3.750128|4.611161|6.787014|2.932392|4.571097|3.709321|3.103467|2.092092|3.839927|1.802704|1.645618|1.618057|1.458732|1.347412|1.354401|1.486941|2.051772|0.039430|1.691169|0.061952|0.063670|0.065139|0.073468|0.098360|0.140331|0.089283|0.300909|0.500000| |2.101846|2.379290|2.221285|2.387963|2.901282|4.338443|4.112782|4.229190|4.424402|2.850576|4.863290|13.514401|8.943277|17.749793|8.921094|5.621680|4.965445|5.645980|4.150045|7.010893|4.478110|3.752850|2.350564|4.024718|2.052817|1.804240|1.689705|1.510835|1.429487|1.483243|1.664393|2.390156|0.046435|2.025937|0.052706|0.058233|0.058226|0.054830|0.061233|0.137899|0.083323|0.120190|0.120173|0.500000| |1.652041|1.822339|1.739288|1.858277|2.158037|3.217069|2.810918|2.768666|3.141263|2.084549|3.328782|7.633040|5.644604|8.968468|17.759159|8.924132|5.663927|4.951298|7.270061|13.715152|6.522467|5.375731|3.116258|5.076287|2.680012|2.259018|2.044346|1.792779|1.701669|1.798159|2.074581|3.055069|0.058917|2.701100|0.042323|0.045839|0.045835|0.044008|0.048926|0.084116|0.060012|0.088474|0.088462|0.214391|0.500000| |1.563898|1.766222|1.777318|1.981425|2.286895|3.634876|3.009490|2.638715|3.073554|1.962498|3.936643|7.516501|5.680608|4.963476|5.629095|8.838884|17.718641|9.060189|6.805084|8.461748|9.856636|6.550430|4.186752|7.953567|3.155319|2.717903|2.630295|2.227321|1.987104|2.003842|2.303097|3.164002|0.058515|2.767206|0.040918|0.042622|0.042621|0.045292|0.054219|0.072911|0.053642|0.114563|0.114553|0.107755|0.123850|0.500000| |1.913928|2.237110|2.279033|2.635610|3.190941|5.460557|4.711080|3.743766|4.184101|2.533543|7.435409|12.514012|8.852020|5.617942|4.953181|5.640593|8.972256|17.781659|4.092983|5.915057|5.274215|4.127275|2.742858|5.122097|2.260041|2.026494|1.990270|1.754093|1.594655|1.600845|1.785888|2.455373|0.046487|2.066537|0.049697|0.051653|0.051652|0.056861|0.071844|0.098986|0.067747|0.226163|0.226168|0.123951|0.107585|0.220853|0.500000| |1.350615|1.494667|1.494759|1.633096|1.838673|2.822974|2.288384|2.088969|2.496216|1.639929|2.783063|5.349920|3.767567|3.750610|4.639341|6.982611|7.086948|4.732803|8.956794|10.772678|26.127818|12.881150|7.669442|14.318695|4.800054|3.833817|3.568713|2.855101|2.503695|2.554437|3.069889|4.219924|0.075426|3.910186|0.035524|0.037012|0.037010|0.038558|0.044740|0.058577|0.045286|0.079700|0.079690|0.086743|0.115023|0.255792|0.118589|0.500000| |1.217525|1.321554|1.300683|1.390068|1.545924|2.300184|1.865120|1.774987|2.145159|1.446136|2.158296|4.259190|2.876126|3.157047|4.056515|4.970959|4.049885|3.147434|8.076429|16.394971|13.124554|25.985704|9.118507|10.710981|7.235902|4.788471|3.766246|3.029079|2.839980|3.137060|4.085734|6.369120|0.111852|7.252388|0.031990|0.033630|0.033628|0.033748|0.037740|0.050935|0.040610|0.060403|0.060397|0.077771|0.117008|0.115277|0.077855|0.186581|0.500000| |1.019177|1.102367|1.112508|1.194817|1.292441|1.922626|1.487017|1.386983|1.735500|1.174360|1.683028|3.079599|1.950755|1.941542|2.178987|2.566613|2.584911|2.211638|2.977560|4.947830|5.116098|6.008985|6.354515|14.132609|6.583365|8.736050|17.799399|8.979028|5.563767|4.796127|5.483298|5.839559|0.098095|4.426101|0.027247|0.027970|0.027967|0.029333|0.033212|0.038531|0.032335|0.048194|0.048182|0.048948|0.058705|0.081217|0.060265|0.111503|0.104982|0.500000| |0.901242|0.966216|0.976005|1.040105|1.111337|1.633395|1.249708|1.176540|1.491644|1.020144|1.385062|2.515320|1.556795|1.552830|1.705679|1.930110|1.935869|1.720112|2.169412|3.719780|3.465394|3.938179|3.614479|6.977375|4.108656|5.631149|9.066941|17.756684|8.768823|5.582446|4.930518|5.027780|0.090019|3.354475|0.024217|0.024759|0.024757|0.025920|0.028986|0.032658|0.028100|0.039523|0.039514|0.039920|0.046510|0.058968|0.047232|0.073361|0.073915|0.214104|0.500000| 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|1.060280|1.136776|1.120066|1.185484|1.296764|1.901107|1.513626|1.455867|1.795388|1.228553|1.700731|3.280827|2.116039|2.279791|2.719461|3.056616|2.692258|2.260350|3.988919|7.928877|6.066265|8.676114|6.320203|8.199663|8.823247|6.209726|4.278400|3.564287|3.608566|4.394095|6.320734|12.384103|0.206454|17.549674|0.028035|0.029273|0.029412|0.029330|0.032311|0.041638|0.034523|0.047304|0.047903|0.058459|0.079256|0.077137|0.057957|0.107234|0.211318|0.107473|0.083146|0.084312|0.110667|0.500000| |1.060428|1.136924|1.120173|1.185575|1.296889|1.901256|1.513810|1.456109|1.795641|1.228743|1.700919|3.281451|2.116518|2.280660|2.720863|3.057858|2.692669|2.260630|3.991562|7.938315|6.068444|8.682088|6.319635|8.196003|8.822827|6.209635|4.278329|3.564257|3.608568|4.394134|6.320763|12.384801|0.206449|17.549511|0.028039|0.029417|0.029277|0.029332|0.032312|0.041647|0.034530|0.047905|0.047308|0.058483|0.079312|0.077137|0.057959|0.107238|0.211761|0.107470|0.083145|0.084312|0.110669|0.299648|0.500000| 1454.235789 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