CompChem-Database: details for selected entry

CHEMBL5189259_p0 (2531317)

FormulaC68H115N15O16
MW1398.75
InChIKeyFAMDPEVISHCFJM-PYXFQJGKNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms214
Number_Heavy_Atoms99
Number_Rings2
Number_Bonds215
Rotat_Bonds59
Unbranched_Chain5
Chiral_Centers13
ONatoms31
HB_Donor16
HB_Acceptor16
OpenEye_HB_Donors19
OpenEye_HB_Acceptors17
Lipinski_HB_Donors16
Lipinski_HB_Acceptors31
Lipinski_Violations3
XLogP30
XLogP1.05
logP5.2281
PSA493.07
MR373.807
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-873.45541
PM7_Total_Energy_ev-17432.12643
PM7_Electronic_Energy_ev-321449.0425
PM7_Dipole_Debye4.24247
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.314
PM7_LUMO_Energy_ev0.101
PM7_COSMO_Area_square_ang1143.89
PM7_COSMO_Volue_cubic_ang1828.99
PM7_Electron_Affinity_ev-0.101
PM7_Ionization_Energy_ev9.314
PM7_Energy_Gap_ev9.415
PM7_Global_Hardness_ev4.7075
PM7_Global_Softness_ev0.21242697822623474
PM7_Chemical_Potential_ev-4.6065
PM7_Electronigativity_ev4.6065
PM7_Back_Donation_Energy_ev-1.176875
PM7_Electrophilicity_ev2.2538334838024427
OPENEYE_Name(4~{S})-5-amino-4-[[(2~{S})-2-[[2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-6-amino-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-amino-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-5-oxo-pentanoic acid
SMILESc1ccc(cc1)CC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CCC(=O)O)CC(C)C)CO)CC(C)C)CC(C)C)CCCCN)C)C(C)C)C(C)CC)CC(C)C)N
Canonical_SMILESNCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCC(=O)O)CC(C)C)CO)CC(C)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)N)CC(C)C)C
InChI1/C68H115N15O16/c1-14-41(12)56(82-65(96)52-24-20-28-83(52)68(99)50(32-39(8)9)79-59(90)44(70)33-43-21-16-15-17-22-43)67(98)81-55(40(10)11)66(97)73-42(13)58(89)76-46(23-18-19-27-69)61(92)77-48(30-37(4)5)63(94)78-49(31-38(6)7)64(95)80-51(35-84)60(91)72-34-53(85)74-47(29-36(2)3)62(93)75-45(57(71)88)25-26-54(86)87/h15-17,21-22,36-42,44-52,55-56,84H,14,18-20,23-35,69-70H2,1-13H3,(H2,71,88)(H,72,91)(H,73,97)(H,74,85)(H,75,93)(H,76,89)(H,77,92)(H,78,94)(H,79,90)(H,80,95)(H,81,98)(H,82,96)(H,86,87)/f/h72-82,86H,71H2
InChI_3D1S/C68H115N15O16/c1-14-41(12)56(82-65(96)52-24-20-28-83(52)68(99)50(32-39(8)9)79-59(90)44(70)33-43-21-16-15-17-22-43)67(98)81-55(40(10)11)66(97)73-42(13)58(89)76-46(23-18-19-27-69)61(92)77-48(30-37(4)5)63(94)78-49(31-38(6)7)64(95)80-51(35-84)60(91)72-34-53(85)74-47(29-36(2)3)62(93)75-45(57(71)88)25-26-54(86)87/h15-17,21-22,36-42,44-52,55-56,84H,14,18-20,23-35,69-70H2,1-13H3,(H2,71,88)(H,72,91)(H,73,97)(H,74,85)(H,75,93)(H,76,89)(H,77,92)(H,78,94)(H,79,90)(H,80,95)(H,81,98)(H,82,96)(H,86,87)/t41-,42-,44-,45-,46-,47-,48-,49-,50-,51-,52-,55-,56-/m0/s1
AuxInfo1/1/N:25,29,30,33,34,31,32,27,28,35,36,37,26,41,1,2,3,43,44,21,4,5,45,22,42,40,50,23,47,49,48,46,38,39,51,64,66,65,63,67,68,56,6,55,53,57,58,60,59,52,54,24,9,20,62,61,10,13,12,11,14,15,17,16,7,19,18,8,71,72,70,74,79,76,77,80,81,82,75,78,83,73,69,99,86,97,98,87,90,89,88,91,92,94,93,84,96,95,85/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(21,22)(86,87)/F:25,29,30,33,34,31,32,27,28,35,36,37,26,41,1,2,3,43,44,21,4,5,45,22,42,40,50,23,47,49,48,46,38,39,51,64,66,65,63,67,68,56,6,55,53,57,58,60,59,52,54,24,9,20,62,61,10,13,12,11,14,15,17,16,7,19,18,8,71,72,70,74,79,76,77,80,81,82,75,78,83,73,69,99,86,98,97,87,90,89,88,91,92,94,93,84,96,95,85/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(21,22)/rA:214cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;;;;;;s21;s21;s7s22;;;;;;;;;;;;;;s6;s9;s20;s25;s40;;s43;s43;;;;;s44;;s8s46;s10s42;s11s51;s12s38;s13s26;s14s45;s15s47;s16s48;s17s49;s18;s19;s27s28s46;s29s30s47;s31s32s48;s33s34s49;s35s36s62;s37s41s61;s8s23s24;s10;s50;s55;s7s61;s11s39;s12s52;s9s58;s15s53;s16s54;s19s56;s13s57;s14s60;s17s59;s18s62;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;d18;d19;d20;s20;s51;s1;s2;s3;s4;s5;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s70;s70;s71;s71;s72;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s83;s98;s99;/rC:3.6297,8.2525,0;2.6297,8.2539,0;4.1336,7.3887,0;2.1284,7.3826,0;3.6323,6.5174,0;2.6272,6.51,0;2.1899,2.4664,0;.4993,2.5426,0;13.2416,-7.4377,0;17.6069,-8.0763,0;12.3782,-4.9367,0;1.1312,3.9096,0;7.9204,.9962,0;8.7851,-.2368,0;15.106,-8.9396,0;11.5135,-3.7038,0;11.0162,-1.1052,0;4.5555,2.0979,0;5.9222,2.7304,0;16.6101,-5.0752,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.8206,-.6334,0;8.2879,2.3618,0;-1.6024,4.9054,0;-2.9679,4.5373,0;13.1039,-10.9375,0;14.1028,-11.9386,0;8.7822,-2.9688,0;8.4147,-4.3344,0;11.7512,1.6261,0;13.1168,1.2586,0;5.7906,4.9626,0;7.1563,4.5951,0;2.3234,1.9663,0;2.1285,5.6432,0;13.2426,-6.4377,0;16.609,-6.0752,0;3.3215,.2332,0;16.608,-7.0752,0;6.1854,-1.734,0;5.3189,-2.2331,0;7.052,-1.2349,0;-1.2343,3.54,0;14.1049,-9.9386,0;10.1478,-3.3363,0;11.3837,.2605,0;4.4523,-2.7322,0;10.6451,-5.9349,0;-.3675,3.0413,0;16.6069,-8.0752,0;11.5116,-5.4358,0;1.6298,4.7764,0;7.4213,1.8628,0;7.9186,-.7358,0;14.106,-8.9386,0;11.0144,-2.8372,0;10.5172,-.2386,0;3.689,1.5988,0;5.4232,3.5969,0;-2.1011,4.0386,0;14.1039,-10.9386,0;9.2813,-3.8354,0;12.2503,.7595,0;6.2897,4.096,0;2.8224,1.0997,0;.5008,1.5426,0;18.106,-8.9428,0;3.5858,-3.2312,0;2.4966,4.2777,0;3.1899,2.4653,0;13.2437,-5.4377,0;.1312,3.9081,0;14.107,-7.9386,0;15.6069,-8.0742,0;11.0126,-4.5693,0;6.9222,2.7293,0;7.4195,.1307,0;9.6506,-.7377,0;10.5153,-1.9707,0;4.5566,3.0979,0;1.6908,3.333,0;1.3645,3.0439,0;12.375,-7.9367,0;18.1078,-7.2108,0;12.3793,-3.9367,0;1.6325,3.0443,0;8.9204,.9951,0;8.7862,.7632,0;15.6051,-9.8062,0;12.5135,-3.7048,0;12.0162,-1.1062,0;5.421,1.5969,0;5.4213,1.8649,0;17.4767,-4.5761,0;15.7446,-4.5743,0;9.7785,-6.434,0;3.8791,8.6859,0;2.3797,8.6869,0;4.6336,7.3902,0;1.6284,7.3833,0;3.8842,6.0855,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;4.2539,-.3839,0;4.0701,-1.0667,0;3.3873,-.8829,0;8.0383,2.7951,0;8.5374,1.9286,0;8.7212,2.6114,0;-1.169,4.6561,0;-2.0358,5.1548,0;-1.3531,5.3388,0;-2.7185,4.9707,0;-3.2172,4.1039,0;-3.4013,4.7866,0;13.1044,-10.4375,0;13.1033,-11.4375,0;12.6039,-10.937,0;13.6028,-11.938,0;14.6028,-11.9391,0;14.1023,-12.4386,0;8.3489,-3.2184,0;8.5327,-2.5355,0;9.2155,-2.7193,0;8.1652,-3.9012,0;8.6643,-4.7677,0;7.9814,-4.584,0;12.1845,1.8756,0;11.3179,1.3766,0;11.5017,2.0594,0;12.8673,1.6919,0;13.3664,.8253,0;13.5501,1.5082,0;5.3574,4.713,0;6.2239,5.2121,0;5.5411,5.3959,0;7.4058,4.1618,0;6.9067,5.0284,0;7.5896,4.8446,0;2.7566,2.2158,0;1.8901,1.7167,0;2.0738,2.3995,0;1.6951,5.8925,0;2.5619,5.3938,0;12.7426,-6.4371,0;13.7426,-6.4382,0;17.109,-6.0758,0;16.109,-6.0747,0;2.8882,-.0164,0;3.7548,.4827,0;17.108,-7.0758,0;16.108,-7.0747,0;6.435,-2.1673,0;5.9359,-1.3007,0;5.5684,-2.6664,0;5.0693,-1.7998,0;6.8025,-.8016,0;7.3015,-1.6682,0;-.985,3.9733,0;-1.4836,3.1066,0;14.6049,-9.9391,0;13.6049,-9.938,0;9.8983,-2.903,0;10.3974,-3.7696,0;11.1342,.6938,0;11.6333,-.1728,0;4.7019,-3.1654,0;4.2028,-2.2989,0;10.3955,-5.5016,0;10.8946,-6.3682,0;-.6169,2.6079,0;16.6064,-8.5752,0;11.7612,-5.8691,0;1.1964,5.0257,0;6.988,1.6132,0;8.1681,-1.1691,0;13.606,-8.9381,0;11.4477,-2.5877,0;10.2676,.1947,0;3.9385,1.1655,0;5.1736,4.0302,0;-2.3504,3.6052,0;14.6039,-10.9391,0;9.5308,-4.2686,0;12.4998,.3263,0;6.5393,3.6627,0;2.3892,.8502,0;18.606,-8.9434,0;17.8555,-9.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DuplicatesCHEMBL5189259_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189259_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189259_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189259_p0.sdf