CompChem-Database: details for selected entry

CHEMBL5198721_p0 (2541646)

FormulaC84H125N19O17
MW1673.03
InChIKeyATLLTGXXUYPMHC-CWICGWBENA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms245
Number_Heavy_Atoms120
Number_Rings6
Number_Bonds250
Rotat_Bonds65
Unbranched_Chain5
Chiral_Centers16
ONatoms36
HB_Donor20
HB_Acceptor17
OpenEye_HB_Donors23
OpenEye_HB_Acceptors19
Lipinski_HB_Donors20
Lipinski_HB_Acceptors36
Lipinski_Violations3
XLogP30
XLogP1.98
logP6.991
PSA565.78
MR452.297
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-775.22786
PM7_Total_Energy_ev-20570.59589
PM7_Electronic_Energy_ev-377000.56477
PM7_Dipole_Debye2.62372
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.964
PM7_LUMO_Energy_ev-0.456
PM7_COSMO_Area_square_ang1461.34
PM7_COSMO_Volue_cubic_ang2203.47
PM7_Electron_Affinity_ev0.456
PM7_Ionization_Energy_ev7.964
PM7_Energy_Gap_ev7.508
PM7_Global_Hardness_ev3.754
PM7_Global_Softness_ev0.2663825253063399
PM7_Chemical_Potential_ev-4.21
PM7_Electronigativity_ev4.21
PM7_Back_Donation_Energy_ev-0.9385
PM7_Electrophilicity_ev2.3606952583910497
OPENEYE_Name(2~{S})-2-[[(2~{S})-1-[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S})-6-amino-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-6-amino-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-2-[[2-[[(2~{S})-2-[[(2~{S})-2-amino-3-phenyl-propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESc1ccc(cc1)CC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)O)C)C(C)CC)C)CCCCN)CC(C)C)C)Cc3c[nH]c4c3cccc4)CCCCN)C)CC(C)C)C(C)O)Cc5c[nH]c6c5cccc6)N
Canonical_SMILESNCCCC[C@@H](C(=O)N[C@H](C(=O)N[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)O)C)[C@H](CC)C)C)CCCCN)CC(C)C)C)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1ccccc1)N)CC(C)C)C
InChI1/C84H125N19O17/c1-12-47(6)69(83(118)103-36-24-33-67(103)81(116)94-51(10)84(119)120)102-73(108)50(9)91-76(111)61(31-20-22-34-85)96-80(115)64(38-46(4)5)97-72(107)49(8)93-79(114)66(41-55-43-89-60-30-19-17-28-57(55)60)99-77(112)62(32-21-23-35-86)95-71(106)48(7)92-78(113)63(37-45(2)3)100-82(117)70(52(11)104)101-68(105)44-90-75(110)65(40-54-42-88-59-29-18-16-27-56(54)59)98-74(109)58(87)39-53-25-14-13-15-26-53/h13-19,25-30,42-43,45-52,58,61-67,69-70,88-89,104H,12,20-24,31-41,44,85-87H2,1-11H3,(H,90,110)(H,91,111)(H,92,113)(H,93,114)(H,94,116)(H,95,106)(H,96,115)(H,97,107)(H,98,109)(H,99,112)(H,100,117)(H,101,105)(H,102,108)(H,119,120)/f/h90-102,119H
InChI_3D1S/C84H125N19O17/c1-12-47(6)69(83(118)103-36-24-33-67(103)81(116)94-51(10)84(119)120)102-73(108)50(9)91-76(111)61(31-20-22-34-85)96-80(115)64(38-46(4)5)97-72(107)49(8)93-79(114)66(41-55-43-89-60-30-19-17-28-57(55)60)99-77(112)62(32-21-23-35-86)95-71(106)48(7)92-78(113)63(37-45(2)3)100-82(117)70(52(11)104)101-68(105)44-90-75(110)65(40-54-42-88-59-29-18-16-27-56(54)59)98-74(109)58(87)39-53-25-14-13-15-26-53/h13-19,25-30,42-43,45-52,58,61-67,69-70,88-89,104H,12,20-24,31-41,44,85-87H2,1-11H3,(H,90,110)(H,91,111)(H,92,113)(H,93,114)(H,94,116)(H,95,106)(H,96,115)(H,97,107)(H,98,109)(H,99,112)(H,100,117)(H,101,105)(H,102,108)(H,119,120)/t47-,48-,49-,50-,51-,52+,58-,61-,62-,63-,64-,65-,66-,67-,69-,70-/m0/s1
AuxInfo1/1/N:42,47,48,49,50,51,44,45,43,46,52,57,1,4,5,2,3,6,7,58,59,60,61,38,10,11,8,9,12,13,62,63,39,66,67,40,64,65,53,54,55,14,15,56,81,82,83,71,72,70,80,84,18,19,20,16,17,73,21,22,75,76,77,78,69,74,41,25,68,79,28,29,27,30,26,32,33,34,31,35,23,36,24,37,88,89,90,85,86,92,96,98,97,91,100,101,102,95,99,103,94,93,87,120,106,109,110,108,111,107,113,114,115,112,116,104,117,105,118,119/E:(2,3)(4,5)(14,15)(25,26)(119,120)/F:42,47,48,49,50,51,44,45,43,46,52,57,1,4,5,2,3,6,7,58,59,60,61,38,10,11,8,9,12,13,62,63,39,66,67,40,64,65,53,54,55,14,15,56,81,82,83,71,72,70,80,84,18,19,20,16,17,73,21,22,75,76,77,78,69,74,41,25,68,79,28,29,27,30,26,32,33,34,31,35,23,36,24,37,88,89,90,85,86,92,96,98,97,91,100,101,102,95,99,103,94,93,87,120,106,109,110,108,111,107,113,114,115,112,116,104,117,105,119,118/E:(2,3)(4,5)(14,15)(25,26)/rA:245cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNNNOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;s2;s3;s4;d5;s6;s7;;;d8;d9;d10s11;d14s16;d15s17;d12s16;d13s17;;;;;;;;;;;;;;;;;s38;s38;s23s39;;;;;;;;;;;;s18;s19;s20;s25;s42;;;s58;s59;s58;s59;;;s60;s61;s24;s26s54;s27s43;s28s44;s29s45;s30s53;s31s55;s32s62;s33s63;s34s64;s35s65;s36;s37s46;s47s48s64;s49s50s65;s51s57s68;s52s79;s14s21;s15s22;s24s40s41;s66;s67;s73;s23s80;s26s56;s27s68;s25s79;s30s69;s32s70;s31s72;s34s71;s33s74;s28s76;s35s75;s29s78;s36s77;d23;d24;d25;d26;d27;d28;d29;d30;d31;d32;d33;d34;d35;d36;d37;s37;s84;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s38;s38;s39;s39;s40;s40;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s83;s84;s85;s86;s88;s88;s89;s89;s90;s90;s91;s92;s93;s94;s95;s96;s97;s98;s99;s100;s101;s102;s103;s119;s120;/rC:-2.6125,-5.0498,0;;14.2485,6.3211,0;-2.4074,-4.0711,0;-1.8713,-5.7212,0;0,1.0058,0;14.7514,5.4501,0;.868,-.4978,0;13.2479,6.3182,0;-1.4514,-3.7605,0;-.9153,-5.4106,0;.868,1.5138,0;14.2537,4.5761,0;3.2858,.5023,0;11.6541,4.2432,0;1.736,-.0012,0;12.7445,5.4542,0;-.7005,-4.4287,0;2.6938,-.3125,0;11.7594,5.2449,0;1.736,1.0058,0;13.248,4.5821,0;8.848,14.0988,0;10.0198,12.5064,0;6.9081,-1.9569,0;4.2628,-1.9057,0;11.2241,11.6022,0;8.3263,2.9536,0;10.4407,8.0903,0;2.1527,-3.5018,0;8.9727,7.7542,0;10.3199,10.3979,0;9.3556,5.3909,0;8.1454,1.4585,0;11.3449,9.2946,0;7.0421,.4335,0;8.9758,16.4895,0;6.6953,12.6988,0;6.9021,13.6788,0;7.5633,12.2024,0;7.8977,13.7873,0;12.6965,15.4789,0;12.6364,11.6762,0;10.2826,2.5377,0;9.8228,9.9924,0;7.5637,16.4119,0;5.2469,2.7229,0;5.1729,4.1352,0;14.2434,8.0302,0;14.1695,9.4425,0;12.1012,13.3235,0;4.8867,1.0287,0;.2506,-4.1197,0;3.0028,-1.2636,0;10.459,6.4159,0;5.957,-2.2659,0;12.0273,14.7358,0;8.3124,8.1686,0;7.2003,5.9861,0;7.5693,8.8377,0;6.4571,6.6553,0;8.9816,8.9117,0;7.9434,5.317,0;6.6592,2.7969,0;12.8312,7.9563,0;6.8262,9.5069,0;5.714,7.3245,0;10.689,13.2495,0;3.3117,-2.2146,0;11.9672,10.9331,0;9.3044,2.7456,0;10.1318,9.0414,0;1.2016,-3.8107,0;9.7158,7.0851,0;9.6507,9.6548,0;8.6865,4.6478,0;7.4023,2.1277,0;12.088,8.6254,0;6.3729,-.3096,0;8.3086,15.7447,0;5.9161,3.466,0;13.5003,8.6994,0;11.3581,13.9926,0;5.6298,.3596,0;2.6938,1.3169,0;12.5741,3.8338,0;8.308,12.8704,0;6.0831,10.1761,0;4.9709,7.9936,0;1.5106,-4.7618,0;9.0534,15.0774,0;5.0059,-2.5748,0;11.4321,12.5804,0;7.116,-.9788,0;2.3607,-2.5236,0;11.298,10.1899,0;9.1807,8.7324,0;9.0965,1.7675,0;9.0467,6.342,0;8.0173,3.9047,0;10.3939,8.9856,0;11.4189,7.8823,0;6.7331,1.3846,0;9.5928,13.4315,0;10.3288,11.5553,0;7.6512,-2.6261,0;4.4708,-.9275,0;10.273,11.2933,0;7.6571,2.2105,0;9.7716,7.3472,0;2.8958,-4.1709,0;8.0217,7.4453,0;10.0109,11.349,0;10.3338,5.1829,0;7.9374,.4804,0;11.5529,10.2727,0;8.0202,.2256,0;8.6644,17.4398,0;9.9545,16.2841,0;4.9606,-.3835,0;-3.0881,-5.2043,0;-.4327,-.2506,0;14.4979,6.7545,0;-2.7795,-3.737,0;-1.976,-6.2101,0;-.4337,1.2545,0;15.2514,5.4516,0;.8677,-.9978,0;12.9982,6.7514,0;-1.3489,-3.2711,0;-.5448,-5.7463,0;.868,2.0138,0;14.5037,4.1431,0;3.7858,.5023,0;11.2211,3.9932,0;6.2194,12.8522,0;6.4934,12.2414,0;6.9005,14.1788,0;6.4047,13.7299,0;7.2702,11.7973,0;7.9349,11.8679,0;7.7922,14.2761,0;12.3249,15.8135,0;13.068,15.1443,0;13.031,15.8504,0;12.2648,12.0108,0;13.0079,11.3416,0;12.971,12.0477,0;10.3865,3.0268,0;10.1786,2.0486,0;10.7716,2.4337,0;10.2983,10.1469,0;9.3473,9.8379,0;9.6683,10.468,0;7.8973,16.7843,0;7.2301,16.0395,0;7.1913,16.7455,0;4.8753,3.0575,0;5.6184,2.3883,0;4.9123,2.3514,0;4.8384,3.7636,0;4.8014,4.4698,0;5.5075,4.5068,0;14.578,8.4018,0;13.9088,7.6587,0;14.615,7.6956,0;14.541,9.1079,0;13.7979,9.7771,0;14.5041,9.814,0;12.4358,13.695,0;11.7666,12.9519,0;12.4728,12.9889,0;4.5521,.6572,0;5.2213,1.4003,0;4.5151,1.3633,0;.0961,-3.6442,0;.4051,-4.5952,0;2.5272,-1.4181,0;3.4783,-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DuplicatesCHEMBL5198721_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198721_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198721_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198721_p0.sdf