CompChem-Database: details for selected entry

CHEMBL5187115_p0 (2529008)

FormulaC72H126N16O13
MW1423.89
InChIKeyHBCMDEVCWMGTGW-YJEQBJJCNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms227
Number_Heavy_Atoms101
Number_Rings2
Number_Bonds228
Rotat_Bonds59
Unbranched_Chain5
Chiral_Centers13
ONatoms29
HB_Donor15
HB_Acceptor13
OpenEye_HB_Donors19
OpenEye_HB_Acceptors16
Lipinski_HB_Donors15
Lipinski_HB_Acceptors29
Lipinski_Violations3
XLogP30
XLogP4.19
logP8.2464
PSA461.56
MR392.808
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-740.52094
PM7_Total_Energy_ev-17372.177
PM7_Electronic_Energy_ev-308901.98196
PM7_Dipole_Debye6.26222
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.294
PM7_LUMO_Energy_ev0.125
PM7_COSMO_Area_square_ang1271.19
PM7_COSMO_Volue_cubic_ang1883.04
PM7_Electron_Affinity_ev-0.125
PM7_Ionization_Energy_ev9.294
PM7_Energy_Gap_ev9.419
PM7_Global_Hardness_ev4.7095
PM7_Global_Softness_ev0.21233676611105212
PM7_Chemical_Potential_ev-4.5845
PM7_Electronigativity_ev4.5845
PM7_Back_Donation_Energy_ev-1.177375
PM7_Electrophilicity_ev2.2314088809852426
OPENEYE_Name(2~{S})-~{N}-[(1~{S},2~{S})-1-[[(1~{S})-1-[[(1~{S})-2-[[(1~{S})-5-amino-1-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-5-amino-1-[[2-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]pentyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-butyl]-1-[(2~{S})-2-[[(2~{S})-2-amino-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carboxamide
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)CC(C)C)CC(C)C)CCCCN)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)CC(C)C)CC(C)C)CCCCN)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/C72H126N16O13/c1-16-46(14)60(87-69(98)57-29-24-32-88(57)72(101)56(37-44(10)11)85-63(92)49(75)38-48-25-18-17-19-26-48)71(100)86-59(45(12)13)70(99)78-47(15)62(91)80-51(28-21-23-31-74)65(94)83-55(36-43(8)9)68(97)84-54(35-42(6)7)67(96)81-50(27-20-22-30-73)64(93)77-39-58(89)79-53(34-41(4)5)66(95)82-52(61(76)90)33-40(2)3/h17-19,25-26,40-47,49-57,59-60H,16,20-24,27-39,73-75H2,1-15H3,(H2,76,90)(H,77,93)(H,78,99)(H,79,89)(H,80,91)(H,81,96)(H,82,95)(H,83,94)(H,84,97)(H,85,92)(H,86,100)(H,87,98)/f/h77-87H,76H2
InChI_3D1S/C72H126N16O13/c1-16-46(14)60(87-69(98)57-29-24-32-88(57)72(101)56(37-44(10)11)85-63(92)49(75)38-48-25-18-17-19-26-48)71(100)86-59(45(12)13)70(99)78-47(15)62(91)80-51(28-21-23-31-74)65(94)83-55(36-43(8)9)68(97)84-54(35-42(6)7)67(96)81-50(27-20-22-30-73)64(93)77-39-58(89)79-53(34-41(4)5)66(95)82-52(61(76)90)33-40(2)3/h17-19,25-26,40-47,49-57,59-60H,16,20-24,27-39,73-75H2,1-15H3,(H2,76,90)(H,77,93)(H,78,99)(H,79,89)(H,80,91)(H,81,96)(H,82,95)(H,83,94)(H,84,97)(H,85,92)(H,86,100)(H,87,98)/t46-,47-,49-,50-,51-,52-,53-,54-,55-,56-,57-,59-,60-/m0/s1
AuxInfo1/1/N:24,28,29,30,31,32,33,34,35,26,27,36,37,38,25,41,1,2,3,42,43,44,45,20,4,5,46,47,21,53,54,22,49,50,51,52,48,39,40,67,68,69,70,66,71,72,59,6,58,57,60,56,61,62,63,55,23,9,65,64,10,13,12,11,14,15,16,17,7,19,18,8,75,76,77,74,79,84,81,85,83,82,86,87,80,88,78,73,91,92,95,94,93,96,97,98,99,89,101,100,90/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(18,19)(25,26)/F:m/E:m/rA:227cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;;;;;s20;s20;s7s21;;;;;;;;;;;;;;;;s6;s9;s24;;;s42;s43;s42;s43;;;;;;s44;s45;s8s48;s10s49;s11s46;s12s39;s13s25;s14s47;s15s50;s16s51;s17s52;s18;s19;s26s27s48;s28s29s49;s30s31s50;s32s33s51;s34s35s52;s36s37s65;s38s41s64;s8s22s23;s10;s53;s54;s58;s7s64;s11s40;s12s55;s9s61;s15s56;s16s57;s19s59;s13s60;s14s63;s17s62;s18s65;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;d18;d19;s1;s2;s3;s4;s5;s20;s20;s21;s21;s22;s22;s23;s24;s24;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;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;s52;s53;s53;s54;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s74;s74;s75;s75;s76;s76;s77;s77;s78;s79;s80;s81;s82;s83;s84;s85;s86;s87;s88;/rC:3.6286,9.0025,0;2.6285,9.0039,0;4.1324,8.1387,0;2.1273,8.1326,0;3.6312,7.2674,0;2.626,7.26,0;1.8142,1.8173,0;.4981,3.2926,0;8.6339,-8.0201,0;12.0011,-6.9256,0;6.904,-6.0183,0;1.13,4.6596,0;4.3104,-1.7834,0;5.5415,-2.6508,0;9.9992,-8.6555,0;6.2714,-4.6516,0;4.9061,-4.0161,0;2.4467,.4506,0;2.8102,-1.9158,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.913,2.4469,0;5.3093,-2.7845,0;-1.6036,5.6554,0;-2.969,5.2873,0;12.7302,-9.6584,0;14.0966,-9.2939,0;9.362,-11.7529,0;7.9956,-12.1175,0;3.9032,-6.7471,0;4.2678,-8.1135,0;1.8087,-3.3789,0;1.4441,-2.0124,0;4.6776,-.6858,0;2.9466,.3161,0;4.6789,.5822,0;2.1274,6.3932,0;7.7684,-7.5192,0;5.0464,1.9478,0;9.5036,-4.521,0;7.0443,-.0543,0;10.3702,-4.0219,0;7.5452,.8112,0;8.6371,-5.0201,0;6.5434,-.9198,0;-1.2355,4.2899,0;12.3656,-8.292,0;8.9974,-10.3865,0;5.2696,-6.3825,0;3.1751,-3.0143,0;11.2367,-3.5229,0;8.0461,1.6767,0;-.3687,3.7913,0;11.5002,-7.7911,0;7.7705,-5.5192,0;1.6287,5.5264,0;4.3093,-2.7834,0;6.0424,-1.7853,0;9.4983,-9.521,0;5.7705,-5.517,0;4.0406,-3.5152,0;3.3133,.9497,0;3.3112,-1.0503,0;-2.1022,4.7886,0;13.2311,-8.7929,0;8.4965,-11.252,0;4.7687,-7.248,0;2.3096,-2.5134,0;3.8121,-.1848,0;4.1799,1.4487,0;.5008,1.5426,0;11.502,-6.059,0;12.1033,-3.0238,0;8.547,2.5422,0;2.4955,5.0277,0;2.8142,1.8162,0;6.9029,-7.0183,0;.13,4.6581,0;8.6328,-9.0201,0;10.9992,-8.6566,0;7.2714,-4.6526,0;3.3093,-2.7824,0;5.1769,-1.2844,0;4.5415,-2.6497,0;4.905,-5.0161,0;2.4457,-.5494,0;1.3151,2.6838,0;1.3634,3.7939,0;9.5004,-7.521,0;13.0011,-6.9267,0;6.0385,-5.5173,0;1.6313,3.7943,0;3.4449,-1.2825,0;6.0406,-3.5173,0;9.5002,-7.789,0;5.7724,-3.785,0;5.7726,-3.517,0;1.5812,.9515,0;1.8102,-1.9148,0;3.8779,9.4359,0;2.3785,9.4369,0;4.6324,8.1402,0;1.6273,8.1333,0;3.8831,6.8355,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;6.1625,2.0136,0;5.6634,2.8802,0;6.3462,2.6964,0;5.3088,-3.2845,0;5.3099,-2.2845,0;5.8093,-2.785,0;-1.1702,5.4061,0;-2.037,5.9048,0;-1.3542,6.0888,0;-2.7197,5.7207,0;-3.2184,4.8539,0;-3.4024,5.5366,0;12.2975,-9.408,0;13.163,-9.9089,0;12.4798,-10.0912,0;13.8462,-9.7266,0;14.3471,-8.8611,0;14.5294,-9.5443,0;9.6124,-11.3202,0;9.1115,-12.1857,0;9.7947,-12.0034,0;8.4283,-12.368,0;7.5628,-11.867,0;7.7451,-12.5502,0;4.1536,-6.3144,0;3.6527,-7.1799,0;3.4704,-6.4967,0;3.835,-7.8631,0;4.7005,-8.364,0;4.0173,-8.5463,0;2.2414,-3.6293,0;1.3759,-3.1284,0;1.5582,-3.8116,0;1.6946,-1.5797,0;1.1937,-2.4452,0;1.0114,-1.762,0;4.928,-.253,0;4.4271,-1.1185,0;5.1103,-.9362,0;3.1971,.7488,0;2.6961,-.1167,0;2.5139,.5665,0;5.1122,.8317,0;4.2457,.3327,0;4.9285,.1489,0;1.694,6.6425,0;2.5608,6.1438,0;7.5179,-7.9519,0;8.0189,-7.0864,0;5.296,1.5145,0;4.7969,2.3811,0;9.7532,-4.9543,0;9.2541,-4.0877,0;7.477,-.3048,0;6.6115,.1962,0;10.1207,-3.5887,0;10.6197,-4.4552,0;7.1125,1.0617,0;7.978,.5607,0;8.8866,-5.4534,0;8.3875,-4.5868,0;6.9761,-1.1703,0;6.1106,-.6693,0;-.9861,4.7233,0;-1.4848,3.8566,0;12.1152,-8.7248,0;12.6161,-7.8593,0;8.5646,-10.136,0;9.4301,-10.637,0;4.8369,-6.1321,0;5.7023,-6.633,0;3.4256,-2.5815,0;2.9246,-3.447,0;10.9872,-3.0896,0;11.4863,-3.9561,0;7.6134,1.9271,0;8.4789,1.4262,0;-.618,3.3579,0;11.0674,-7.5406,0;8.0201,-5.9525,0;1.1953,5.7757,0;4.3088,-3.2834,0;6.4752,-2.0357,0;9.9311,-9.7715,0;6.2033,-5.7675,0;3.7901,-3.948,0;3.5628,.5164,0;3.7439,-1.3008,0;-2.3516,4.3552,0;13.4816,-8.3602,0;8.0637,-11.0015,0;5.2014,-7.4985,0;2.5601,-2.0806,0;4.0626,.2479,0;3.9303,1.882,0;11.002,-6.0585,0;11.7525,-5.6263,0;12.1038,-2.5238,0;12.5361,-3.2742,0;8.2975,2.9755,0;9.047,2.5416,0;2.4962,4.5277,0;2.9281,5.2784,0;3.0647,2.249,0;6.4696,-7.2678,0;-.1206,5.0907,0;8.1995,-9.2696,0;11.2488,-9.0899,0;7.5219,-4.2199,0;3.0589,-3.2151,0;5.1775,-.7844,0;4.292,-2.2164,0;4.4717,-5.2657,0;2.0124,-.7989,0;
DuplicatesCHEMBL5187115_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187115_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187115_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187115_p0.sdf