Version2.3 2021-04-03T09:34:39Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 31-Dec-2020 #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)NCCC1=c2cc(ccc2=[NH+]C1)Cl)NC(=O)Cc3c4ccccc4c(=O)[nH]n3 C64480138 RHF 6-31G(d) (6D,7F) C[C@H](C(=O)NCCC1=c2cc(ccc2=[NH+]C1)Cl)NC(=O)Cc3c4ccccc4c(=O)[nH]n3 C01[X(C23H23Cl1N5O3)] 159 C1 530 O=C(Cc1n[nH]c(=O)c2c1cccc2)N[C@@H](C(=O)NCCC1=c2cc(Cl)ccc2=[NH+]C1)C O=C(Cc1n[nH]c(=O)c2c1cccc2)N[C@@H](C(=O)NCCC1=c2cc(Cl)ccc2=[NH+]C1)C C[C@@H](NC(=O)CC1=NNC(=O)c2ccccc12)C(=O)NCCC3=C4C=C(Cl)C=CC4=[NH+]C3 InChIKey=MEMJDDKZSUGBCJ-CYBMUJFWSA-O InChI=1S/C23H22ClN5O3/c1-13(22(31)25-9-8-14-12-26-19-7-6-15(24)10-18(14)19)27-21(30)11-20-16-4-2-3-5-17(16)23(32)29-28-20/h2-7,10,13H,8-9,11-12H2,1H3,(H,25,31)(H,27,30)(H,29,32)/p+1/t13-/m1/s1 InChI=1/C23H22ClN5O3/c1-13(22(31)25-9-8-14-12-26-19-7-6-15(24)10-18(14)19)27-21(30)11-20-16-4-2-3-5-17(16)23(32)29-28-20/h2-7,10,13H,8-9,11-12H2,1H3,(H,25,31)(H,27,30)(H,29,32)/p+1/t13-/m1/s1/fC23H23ClN5O3/h25-27,29H/q+1 C[C@H](C(=O)NCCC1=c2cc(ccc2=[NH+]C1)Cl)NC(=O)Cc3c4ccccc4c(=O)[nH]n3 C01[X(C23H23Cl1N5O3)] 159 C01 530 O=C(Cc1n[nH]c(=O)c2c1cccc2)N[C@@H](C(=O)NCCC1=c2cc(Cl)ccc2=[NH+]C1)C O=C(CC1=NNC(=O)[C]2[C]1[CH][CH][CH][CH]2)N[C@@H]([C]([NH]CCC1=[C]2[CH]=[C]([CH]=[CH][C]2[NH]C1)Cl)=O)C C[C@@H](NC(=O)CC1=NNC(=O)[C]2[CH][CH][CH][CH][C]12)C(=O)NCCC3=C4C=C(Cl)C=C[C]4NC3 InChIKey=SITAASLJSCFGSK-CYBMUJFWSA-N InChI=1S/C23H23ClN5O3/c1-13(22(31)25-9-8-14-12-26-19-7-6-15(24)10-18(14)19)27-21(30)11-20-16-4-2-3-5-17(16)23(32)29-28-20/h2-7,10,13,26H,8-9,11-12H2,1H3,(H,25,31)(H,27,30)(H,29,32)/t13-/m1/s1 InChI=1/C23H23ClN5O3/c1-13(22(31)25-9-8-14-12-26-19-7-6-15(24)10-18(14)19)27-21(30)11-20-16-4-2-3-5-17(16)23(32)29-28-20/h2-7,10,13,26H,8-9,11-12H2,1H3,(H,25,31)(H,27,30)(H,29,32)/t13-/m1/s1/f/h25,27,29H 3087.9943226402 -1840.5205639 1-A 27151.0159 118 412 530 |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| -104.93872 -20.62866 -20.62137 -20.58578 -15.77881 -15.69568 -15.69415 -15.67836 -15.67631 -11.48678 -11.45345 -11.44510 -11.44312 -11.44269 -11.43425 -11.42620 -11.41750 -11.40355 -11.39782 -11.39267 -11.38992 -11.37274 -11.37031 -11.36784 -11.33329 -11.33119 -11.31868 -11.31705 -11.31543 -11.30971 -11.30832 -11.30239 -10.67189 -8.14132 -8.13771 -8.13767 -1.49611 -1.48685 -1.48410 -1.47270 -1.41584 -1.34099 -1.32847 -1.32620 -1.27223 -1.24901 -1.24567 -1.22184 -1.17706 -1.15129 -1.14104 -1.12879 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0.5709 0.8022 0.8496 0.3913 0.6318 0.8010 0.5614 0.2793 0.1925 0.3979 0.2530 0.2229 0.3137 0.0654 0.2194 0.4299 0.5105 0.8449 0.6253 0.7330 0.8391 0.7725 0.8553 0.8551 0.7743 0.4146 0.2125 0.8452 0.3353 0.2958 0.4117 0.3346 0.4636 0.3974 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 1 6 8 7 6 6 6 6 6 6 6 6 6 7 1 6 17 7 6 8 6 6 6 6 6 6 6 6 6 8 7 1 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 34.96885 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 1.00783 14.00307 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 5811.1107 47617.8053 48998.9256 0.99997 -0.00682 -0.00407 0.00665 0.99913 -0.04124 0.00435 0.04122 0.99914 1 0.01490 0.00182 0.00177 0.31057 0.03790 0.03683 12.75 17.98 25.39 38.65 50.68 62.96 86.61 134.21 139.87 145.98 155.42 172.37 187.01 198.85 241.46 268.88 285.74 304.52 321.04 343.22 377.80 393.71 416.07 463.71 474.02 498.31 501.91 509.02 552.69 559.68 614.57 650.08 664.78 680.70 710.71 725.12 740.34 751.75 758.76 775.25 802.95 808.52 863.86 884.09 897.64 915.11 928.16 948.47 1012.18 1017.44 1030.96 1056.87 1100.12 1119.64 1131.05 1183.01 1184.08 1199.96 1215.11 1228.33 1244.41 1274.70 1280.99 1326.22 1335.30 1367.26 1408.81 1430.54 1441.35 1452.47 1514.16 1536.79 1549.24 1551.82 1581.81 1594.04 1619.05 1624.62 1641.63 1648.93 1649.03 1656.12 1674.11 1693.58 1712.70 1717.11 1785.47 1795.44 1815.55 1823.42 1834.16 1843.14 1875.10 1884.95 1903.54 1918.54 1964.25 1975.18 1989.39 2008.26 2026.29 2027.89 2060.85 2065.10 2088.39 2116.54 2117.42 2142.99 2176.11 2200.66 2211.74 2230.31 2242.35 2261.19 2275.12 2285.58 2326.80 2336.37 2340.78 2347.53 2354.66 2357.12 2364.85 2381.86 2396.39 2446.44 2487.39 2494.42 2533.32 2542.89 2601.29 2649.71 2712.69 2767.20 2790.72 2833.20 4629.01 4643.42 4646.34 4674.38 4682.12 4685.81 4709.05 4736.56 4744.08 4749.92 4768.78 4772.11 4855.49 4878.26 4887.15 4892.73 4894.05 4914.40 4918.30 5459.85 5561.57 5572.70 5590.81 0.473350 0.500194 0.501138 0.410950 -1840.047214 -1840.020370 -1840.019426 -1840.109614 3.024920D-04 MUNgauss RevisionA2.1 retrievium 03-Apr-2021 DUDE C[C@H](C(=O)NCCC1=c2cc(ccc2=[NH+]C1)Cl)NC(=O)Cc3c4ccccc4c(=O)[nH]n3 C64480138 RHF 6-31G(d) (6D,10F) C1 452.148943 |X|Y|Z| 154.077990 45.195225 36.986463 63.624637 27 6 7 22 5 |36.858105| |12.515421|36.858105| |8.871814|17.581631|0.500000| |7.553640|12.430145|0.248919|36.858105| |6.859068|7.902048|0.169319|15.779093|73.516695| |5.094897|7.814762|0.202804|14.120657|15.156748|53.358707| |3.862683|5.034694|0.131756|7.896740|12.477918|18.046646|36.858105| |3.504192|4.210952|0.115139|6.076905|10.865980|10.519099|12.272005|36.858105| |2.894509|3.285647|0.088172|4.418646|8.513731|6.899776|7.521486|12.743495|36.858105| |2.813654|3.067402|0.080090|4.058126|8.392446|5.819417|5.769651|7.432663|14.023342|36.858105| |3.138930|3.298812|0.083280|4.389811|9.970034|5.751298|5.199730|5.887813|7.452667|13.201789|36.858105| |2.723014|2.773777|0.070254|3.462678|7.586424|4.491909|3.861808|4.183007|5.157485|8.006711|14.205905|36.858105| |2.269767|2.330989|0.060257|2.825191|5.855428|3.798528|3.292789|3.607648|4.655884|6.907799|7.836797|13.169595|36.858105| |2.130225|2.233190|0.058668|2.710118|5.441229|3.778702|3.372387|3.811329|5.294373|7.681980|6.588569|7.719976|14.062211|36.858105| |2.321307|2.495946|0.066073|3.118502|6.197763|4.496028|4.239672|5.111809|8.420313|13.236577|7.615463|6.829476|8.077691|13.461431|36.858105| |2.162023|2.360543|0.063737|2.903827|5.534457|4.340549|4.120297|5.075853|8.262710|8.439823|5.280153|4.660226|5.254694|7.710227|14.469038|53.358707| |1.942731|2.105659|0.057167|2.526319|4.760051|3.754321|3.440937|4.068516|5.819863|5.917621|4.224090|3.950887|4.635563|6.799060|9.259042|26.017312|0.500000| |2.380894|2.674016|0.073275|3.357843|6.213567|5.269962|5.267916|7.215313|12.715617|8.216806|5.084846|4.114714|4.156764|5.200135|8.375816|17.928789|0.243930|36.858105| |2.765065|2.688137|0.067050|3.202212|7.067381|3.961765|3.175677|3.271169|3.639696|4.755665|7.095339|11.022251|7.021970|4.760906|4.220789|4.458468|0.081036|3.020248|448.794386| |7.798126|13.055327|0.255993|7.760484|10.118057|8.635184|4.438703|3.534940|2.886668|2.724473|2.905952|2.512288|2.149836|2.064017|2.277583|2.950023|0.054308|2.422333|19.772513|53.358707| |5.206708|7.757768|0.206935|5.838686|7.808909|7.926149|4.215903|3.325009|2.722933|2.514860|2.589957|2.253450|1.976503|1.932656|2.144676|2.837844|0.052683|2.352398|17.414870|19.161174|36.858105| |4.531564|6.824094|0.209900|5.759071|7.537562|8.973766|4.666923|3.659331|2.912886|2.606311|2.604911|2.238590|1.983278|1.971127|2.223412|2.994607|0.055530|2.539028|16.881039|11.571939|15.806660|73.516695| |4.014985|5.011780|0.133083|4.094588|6.018236|5.547786|3.286379|2.675794|2.292649|2.158156|2.226452|1.990859|1.773391|1.731401|1.887970|2.502508|0.047061|2.032679|15.635316|10.626348|12.547414|14.223899|36.858105| |3.806582|4.331822|0.119231|3.416772|5.188610|4.478335|2.704469|2.309373|2.001754|1.899227|1.968629|1.783803|1.597508|1.554791|1.678543|2.225341|0.042135|1.791938|14.213058|8.153714|7.515723|10.086546|12.574800|36.858105| 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