CompChem-Database: details for selected entry

DB06699_p7 (6018)

FormulaC82H104ClN18O16
MW1633.29
InChIKeyMEUCPCLKGZSHTA-WBLCYBRBNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms221
Number_Heavy_Atoms117
Number_Rings8
Number_Bonds228
Rotat_Bonds54
Unbranched_Chain5
Chiral_Centers11
ONatoms34
HB_Donor17
HB_Acceptor17
OpenEye_HB_Donors20
OpenEye_HB_Acceptors17
Lipinski_HB_Donors17
Lipinski_HB_Acceptors34
Lipinski_Violations3
XLogP30
XLogP1.68
logP6.1487
PSA517.45
MR445.046
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-584.96554
PM7_Total_Energy_ev-19821.13851
PM7_Electronic_Energy_ev-403660.25883
PM7_Dipole_Debye7.21275
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.193
PM7_LUMO_Energy_ev-2.281
PM7_COSMO_Area_square_ang1158.85
PM7_COSMO_Volue_cubic_ang2039.6
PM7_Electron_Affinity_ev2.281
PM7_Ionization_Energy_ev10.193
PM7_Energy_Gap_ev7.912
PM7_Global_Hardness_ev3.956
PM7_Global_Softness_ev0.2527805864509606
PM7_Chemical_Potential_ev-6.237
PM7_Electronigativity_ev6.237
PM7_Back_Donation_Energy_ev-0.989
PM7_Electrophilicity_ev4.916603766430738
OPENEYE_Name[(5~{S})-5-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{R})-2-[[(2~{R})-2-acetamido-3-(2-naphthyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(3-pyridyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-[4-[[(4~{S})-2,6-dioxohexahydropyrimidine-4-carbonyl]amino]phenyl]propanoyl]amino]-3-(4-ureidophenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-6-[(2~{S})-2-[[(1~{R})-2-amino-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-6-oxo-hexyl]-isopropyl-ammonium
SMILESc1ccc2cc(ccc2c1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N)C)CCCC[NH2+]C(C)C)CC(C)C)Cc4ccc(cc4)NC(=O)N)Cc5ccc(cc5)NC(=O)C6CC(=O)NC(=O)N6)CO)Cc7cccnc7)Cc8ccc(cc8)Cl)NC(=O)C
Canonical_SMILESOC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)N)C)CCCC[NH2+]C(C)C)CC(C)C)Cc1ccc(cc1)NC(=O)N)Cc1ccc(cc1)NC(=O)[C@@H]1CC(=O)NC(=O)N1)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)C)Cc1ccc(cc1)Cl)Cc1cccnc1
InChI1/C82H103ClN18O16/c1-45(2)35-60(72(107)92-59(16-9-10-33-87-46(3)4)80(115)101-34-12-17-68(101)79(114)88-47(5)70(84)105)93-74(109)63(38-51-23-30-58(31-24-51)91-81(85)116)95-76(111)64(39-50-21-28-57(29-22-50)90-71(106)66-42-69(104)100-82(117)99-66)97-78(113)67(44-102)98-77(112)65(41-53-13-11-32-86-43-53)96-75(110)62(37-49-19-26-56(83)27-20-49)94-73(108)61(89-48(6)103)40-52-18-25-54-14-7-8-15-55(54)36-52/h7-8,11,13-15,18-32,36,43,45-47,59-68,87,102H,9-10,12,16-17,33-35,37-42,44H2,1-6H3,(H2,84,105)(H,88,114)(H,89,103)(H,90,106)(H,92,107)(H,93,109)(H,94,108)(H,95,111)(H,96,110)(H,97,113)(H,98,112)(H3,85,91,116)(H2,99,100,104,117)/p+1/fC82H104ClN18O16/h87-100H,84-85H2/q+1
InChI_3D1S/C82H103ClN18O16/c1-45(2)35-60(72(107)92-59(16-9-10-33-87-46(3)4)80(115)101-34-12-17-68(101)79(114)88-47(5)70(84)105)93-74(109)63(38-51-23-30-58(31-24-51)91-81(85)116)95-76(111)64(39-50-21-28-57(29-22-50)90-71(106)66-42-69(104)100-82(117)99-66)97-78(113)67(44-102)98-77(112)65(41-53-13-11-32-86-43-53)96-75(110)62(37-49-19-26-56(83)27-20-49)94-73(108)61(89-48(6)103)40-52-18-25-54-14-7-8-15-55(54)36-52/h7-8,11,13-15,18-32,36,43,45-47,59-68,87,102H,9-10,12,16-17,33-35,37-42,44H2,1-6H3,(H2,84,105)(H,88,114)(H,89,103)(H,90,106)(H,92,107)(H,93,109)(H,94,108)(H,95,111)(H,96,110)(H,97,113)(H,98,112)(H3,85,91,116)(H2,99,100,104,117)/p+1/t47-,59+,60+,61-,62-,63-,64+,65-,66+,67+,68+/m1/s1
AuxInfo1/1/N:57,58,59,60,56,55,1,2,66,67,3,50,7,4,5,68,51,8,13,14,9,10,11,12,6,19,20,15,16,17,18,22,70,52,69,21,63,62,61,64,65,49,23,71,81,82,73,39,28,26,27,29,30,24,25,33,31,32,72,74,78,77,75,76,79,53,80,54,34,40,36,41,45,42,44,43,46,47,37,38,48,35,117,87,88,83,100,91,93,89,90,92,94,96,95,98,97,99,85,84,86,116,106,101,107,103,108,112,109,111,110,113,114,104,105,115,102/E:(1,2)(3,4)(19,20)(21,22)(23,24)(26,27)(28,29)(30,31)/F:m/E:m/rA:221cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNN+OOOOOOOOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;d6;;;;;;;d9;s10;d11;s12;d13;s14;;s3;;d4s6;d5s21s24;s9d10;s11d12;s13d14;s8d21;s7d23;s15d16;s17d18;s19d20;;;;;;;;;;;;;;;;s34;;s50;s50;s36s49;s37s51;s39;;;;;;s26;s27;s28;s29;s30;;s66;s66;;s67;;s38s68;s40s56;s41s69;s42s62;s43s61;s44s63;s45s64;s46s65;s47s71;s57s58s69;s59s60;d22s23;s34s35;s35s53;s38s52s54;s40;s48;s31s36;s32s48;s37s73;s41s72;s39s78;s42s74;s43s75;s45s77;s47s76;s44s79;s46s80;s70s82;d34;d35;d36;d37;d38;d39;d40;d41;d42;d43;d44;d45;d46;d47;d48;s71;s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s49;s49;s50;s50;s51;s51;s52;s52;s53;s54;s55;s55;s55;s56;s56;s56;s57;s57;s57;s58;s58;s58;s59;s59;s59;s60;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s69;s70;s70;s71;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s84;s85;s87;s87;s88;s88;s89;s90;s91;s92;s93;s94;s95;s96;s97;s98;s99;s100;s116;s100;/rC:10.5429,-7.2625,0;9.6711,-7.7638,0;-.8675,.4975,0;10.5418,-6.2619,0;8.7982,-7.2646,0;9.6774,-4.7566,0;;8.8088,-4.2513,0;3.7454,-8.2245,0;2.2416,-9.0898,0;-2.3524,-3.8369,0;-3.2221,-5.3382,0;4.9791,.8472,0;6.4804,-.0225,0;4.2468,-9.0957,0;2.7429,-9.961,0;-3.2222,-3.333,0;-4.0919,-4.8343,0;5.483,1.717,0;6.9843,.8473,0;7.9351,-5.7615,0;-.8675,1.5027,0;.8675,1.5027,0;9.677,-5.7566,0;8.8058,-6.2591,0;2.7454,-8.2259,0;-2.3567,-4.8369,0;5.4804,-.0182,0;7.9376,-4.7538,0;.8675,.4975,0;3.7481,-9.9684,0;-4.0963,-3.8292,0;6.4881,1.7214,0;7.2319,-13.6851,0;7.8291,-12.0564,0;5.2468,-10.8366,0;-3.0797,-9.8132,0;-1.7637,-8.3378,0;4.7058,-4.6151,0;-5.4453,-10.1819,0;-1.1278,-6.9727,0;.2392,-6.3407,0;.8751,-4.9756,0;3.6126,-1.2475,0;5.3417,-3.25,0;1.3793,-2.1103,0;2.242,-4.3436,0;-5.6092,-1.952,0;6.2882,-13.3391,0;-1.2654,-11.6304,0;-2.2669,-11.6304,0;-.9589,-10.6785,0;6.1196,-12.3534,0;-2.5787,-10.6787,0;4.2045,-5.4804,0;-5.0778,-11.5475,0;1.2352,-9.0742,0;.8672,-10.4397,0;-7.3196,-3.9637,0;-8.3221,-5.6943,0;1.8726,-6.7091,0;-1.4914,-5.3382,0;4.9791,-.8835,0;7.0723,-4.2525,0;2.3818,-.3797,0;-4.3596,-6.834,0;-5.2249,-6.3328,0;-3.4943,-7.3353,0;-.1303,-8.7062,0;-6.0902,-5.8315,0;.5115,-3.3411,0;-2.629,-7.8365,0;-4.5787,-10.6809,0;-.6291,-7.8394,0;-.6261,-5.8394,0;1.3738,-5.8423,0;4.4779,-1.7488,0;6.207,-3.7513,0;1.8805,-1.245,0;1.3768,-3.8423,0;.3684,-9.5729,0;-7.8208,-4.829,0;0,2.0104,0;8.0069,-13.0454,0;6.8854,-11.7103,0;-1.7663,-10.0878,0;-5.4465,-9.1819,0;-6.4745,-1.4508,0;4.2468,-10.8352,0;-5.6106,-2.952,0;-4.0797,-9.8143,0;-2.1278,-6.9712,0;5.7058,-4.6166,0;.2377,-7.3407,0;-.1249,-4.9741,0;5.3432,-2.25,0;2.2406,-5.3436,0;2.7458,-1.7463,0;1.878,-2.977,0;-6.9555,-5.3303,0;7.4003,-14.6708,0;8.5948,-11.4132,0;5.7481,-9.9713,0;-2.5807,-8.9466,0;-.897,-7.8391,0;4.207,-3.7484,0;-6.3108,-10.6829,0;-.6265,-6.1074,0;1.1059,-5.842,0;1.3764,-4.1103,0;3.614,-.2475,0;4.475,-3.7488,0;.3793,-2.1088,0;3.1088,-3.8449,0;-4.7424,-1.4533,0;-.3538,-2.8398,0;6.9894,2.5867,0;10.9759,-7.5126,0;9.6717,-8.2638,0;-1.3001,.2469,0;10.9753,-6.0128,0;8.3648,-7.5138,0;10.1109,-4.5074,0;0,-.5,0;8.8097,-3.7513,0;3.9954,-7.7914,0;1.7416,-9.0883,0;-1.9187,-3.5882,0;-3.2221,-5.8382,0;4.4791,.8472,0;6.7291,-.4563,0;4.7468,-9.095,0;2.491,-10.3929,0;-3.22,-2.8331,0;-4.5245,-5.085,0;5.2323,2.1496,0;7.4843,.8451,0;7.5023,-6.0119,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.7882,-13.337,0;6.1997,-13.8312,0;-1.3172,-12.1277,0;-.7761,-11.7334,0;-2.7558,-11.7352,0;-2.2142,-12.1276,0;-.502,-10.8816,0;-.7084,-10.2459,0;5.6492,-12.5229,0;-3.0351,-10.8829,0;4.6372,-5.731,0;3.7719,-5.2298,0;3.9539,-5.9131,0;-5.511,-11.298,0;-4.6445,-11.797,0;-5.3273,-11.9808,0;1.4846,-9.5076,0;.9858,-8.6408,0;1.6686,-8.8248,0;.4338,-10.6891,0;1.3006,-10.1903,0;1.1166,-10.8731,0;-7.7522,-3.7131,0;-6.8869,-4.2143,0;-7.069,-3.5311,0;-7.8895,-5.9449,0;-8.7547,-5.4437,0;-8.5727,-6.127,0;1.4392,-6.9585,0;2.306,-6.4597,0;-1.2408,-4.9055,0;-1.7421,-5.7708,0;5.4118,-1.1341,0;4.5465,-.6328,0;6.8217,-4.6852,0;7.3229,-3.8199,0;2.6324,.053,0;2.8144,-.6303,0;-4.109,-6.4014,0;-4.6103,-7.2667,0;-5.4756,-6.7654,0;-4.9743,-5.9001,0;-3.745,-7.7679,0;-3.2437,-6.9026,0;.3031,-8.4568,0;-.5637,-8.9556,0;-6.3409,-6.2642,0;-5.8396,-5.3989,0;.2608,-3.7737,0;.7621,-2.9084,0;-2.8797,-8.2692,0;-4.1454,-10.9304,0;-1.0624,-8.0888,0;-.8768,-6.2721,0;.9405,-6.0917,0;4.2272,-2.1814,0;6.4576,-3.3186,0;1.4479,-.9944,0;1.1261,-4.275,0;-.0649,-9.8223,0;-8.2535,-4.5784,0;8.4764,-13.2176,0;6.7991,-11.2179,0;-5.8798,-8.9324,0;-5.0138,-8.9314,0;-6.4737,-.9508,0;-6.9078,-1.7001,0;3.9962,-11.2678,0;-6.044,-3.2014,0;-4.3302,-9.3816,0;-2.3772,-6.5379,0;5.9551,-5.0499,0;.6703,-7.5913,0;-.3743,-4.5408,0;5.7765,-2.0006,0;2.6732,-5.5942,0;2.7451,-2.2463,0;2.378,-2.9778,0;-7.2062,-5.7629,0;-.7872,-3.0892,0;-6.7049,-4.8976,0;
DuplicatesDB06699_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06699_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06699_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06699_p7.sdf