CompChem-Database: details for selected entry

CHEMBL5199837_p0 (2542832)

FormulaC80H138N24O15
MW1676.12
InChIKeySNWMOFMPSMWCAF-LLNGISSTNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms257
Number_Heavy_Atoms119
Number_Rings3
Number_Bonds259
Rotat_Bonds73
Unbranched_Chain5
Chiral_Centers14
ONatoms39
HB_Donor23
HB_Acceptor16
OpenEye_HB_Donors31
OpenEye_HB_Acceptors22
Lipinski_HB_Donors23
Lipinski_HB_Acceptors39
Lipinski_Violations3
XLogP30
XLogP-1.42
logP7.6873
PSA665.07
MR447.855
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-763.27178
PM7_Total_Energy_ev-20596.66819
PM7_Electronic_Energy_ev-415179.32715
PM7_Dipole_Debye7.25091
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.497
PM7_LUMO_Energy_ev-0.174
PM7_COSMO_Area_square_ang1461.54
PM7_COSMO_Volue_cubic_ang2255.86
PM7_Electron_Affinity_ev0.174
PM7_Ionization_Energy_ev8.497
PM7_Energy_Gap_ev8.323
PM7_Global_Hardness_ev4.1615
PM7_Global_Softness_ev0.24029796948215787
PM7_Chemical_Potential_ev-4.3355
PM7_Electronigativity_ev4.3355
PM7_Back_Donation_Energy_ev-1.040375
PM7_Electrophilicity_ev2.2583876306620208
OPENEYE_Name(2~{S})-~{N}-[(1~{S})-2-[[(1~{S})-5-amino-1-[[(1~{S})-5-amino-1-[[(1~{S},2~{S})-1-[[(1~{S})-1-[[2-[[(1~{S})-5-amino-1-[[(1~{S})-2-[[(1~{S})-5-amino-1-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-5-amino-1-carbamoyl-pentyl]carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]pentyl]amino]-1-(1~{H}-imidazol-5-ylmethyl)-2-oxo-ethyl]carbamoyl]pentyl]amino]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-butyl]carbamoyl]pentyl]carbamoyl]pentyl]amino]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]-2-[[(2~{S})-2-amino-3-methyl-butanoyl]amino]butanediamide
SMILESc1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(C(=O)NC(C(=O)NC(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)N)CCCCN)C(C)C)C(C)C)CCCCN)Cc3cnc[nH]3)CCCCN)CC(C)C)C(C)CC)CCCCN)CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)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)CCCCN)C(C)C)C(C)C)CCCCN)Cc1[nH]cnc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N)CC(=O)N)CCCCN)CCCCN)CC(C)C
InChI1/C80H138N24O15/c1-11-48(10)67(104-73(112)57(30-18-23-35-85)95-71(110)55(28-16-21-33-83)96-74(113)59(37-49-40-90-52-25-13-12-24-51(49)52)98-76(115)61(39-62(86)105)100-77(116)64(87)45(4)5)80(119)101-58(36-44(2)3)69(108)91-42-63(106)93-54(27-15-20-32-82)70(109)99-60(38-50-41-89-43-92-50)75(114)97-56(29-17-22-34-84)72(111)102-66(47(8)9)79(118)103-65(46(6)7)78(117)94-53(68(88)107)26-14-19-31-81/h12-13,24-25,40-41,43-48,53-61,64-67,90H,11,14-23,26-39,42,81-85,87H2,1-10H3,(H2,86,105)(H2,88,107)(H,89,92)(H,91,108)(H,93,106)(H,94,117)(H,95,110)(H,96,113)(H,97,114)(H,98,115)(H,99,109)(H,100,116)(H,101,119)(H,102,111)(H,103,118)(H,104,112)/f/h91-104H,86,88H2
InChI_3D1S/C80H138N24O15/c1-11-48(10)67(104-73(112)57(30-18-23-35-85)95-71(110)55(28-16-21-33-83)96-74(113)59(37-49-40-90-52-25-13-12-24-51(49)52)98-76(115)61(39-62(86)105)100-77(116)64(87)45(4)5)80(119)101-58(36-44(2)3)69(108)91-42-63(106)93-54(27-15-20-32-82)70(109)99-60(38-50-41-89-43-92-50)75(114)97-56(29-17-22-34-84)72(111)102-66(47(8)9)79(118)103-65(46(6)7)78(117)94-53(68(88)107)26-14-19-31-81/h12-13,24-25,40-41,43-48,53-61,64-67,90H,11,14-23,26-39,42,81-85,87H2,1-10H3,(H2,86,105)(H2,88,107)(H,89,92)(H,91,108)(H,93,106)(H,94,117)(H,95,110)(H,96,113)(H,97,114)(H,98,115)(H,99,109)(H,100,116)(H,101,119)(H,102,111)(H,103,118)(H,104,112)/t48-,53-,54-,55-,56-,57-,58-,59-,60-,61-,64-,65-,66-,67-/m0/s1
AuxInfo1/1/N:27,28,29,30,31,32,33,34,35,36,41,1,2,42,43,44,46,45,47,48,49,51,50,3,4,52,53,54,56,55,58,59,60,62,61,57,37,38,39,6,5,40,7,76,77,78,79,80,9,11,8,10,63,68,69,71,70,64,65,66,67,12,13,72,73,75,74,14,15,19,20,22,21,16,17,18,23,24,26,25,86,87,88,90,89,84,91,85,81,82,92,83,93,94,101,99,100,96,97,98,95,103,104,102,105,106,107,108,112,113,115,114,109,110,111,116,117,119,118/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:257cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNNNNNNNNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d6s8;d4s8;d5;;;;;;;;;;;;;;;;;;;;;;;;;;s9;s11;s12;s13;s27;;;;;;s42;s43;s44;s45;s46;s42;s43;s44;s45;s46;;s47;s48;s49;s50;s51;s14s52;s15s57;s16s37;s17s38;s18s39;s19s53;s20s54;s21s55;s22s56;s23;s24;s25;s26;s28s29s57;s30s31s72;s32s33s73;s34s35s75;s36s41s74;s5d7;s6s10;s7s11;s12;s14;s58;s59;s60;s61;s62;s72;s15s40;s13s68;s24s63;s25s64;s18s65;s19s66;s23s67;s16s69;s17s71;s20s70;s21s74;s22s75;s26s73;d12;d13;d14;d15;d16;d17;d18;d19;d20;d21;d22;d23;d24;d25;d26;s1;s2;s3;s4;s5;s6;s7;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;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;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s82;s83;s84;s84;s85;s85;s86;s86;s87;s87;s88;s88;s89;s89;s90;s90;s91;s91;s92;s93;s94;s95;s96;s97;s98;s99;s100;s101;s102;s103;s104;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.4189,-13.0642,0;3.2858,.5023,0;1.1055,-12.1128,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.7251,-12.1122,0;2.2414,1.08,0;4.9035,-7.8654,0;3.7838,-16.1803,0;3.3074,-5.7552,0;3.6207,-3.1657,0;3.7715,-9.6694,0;4.4708,-.9275,0;5.2395,-9.3334,0;4.2116,-4.5509,0;3.0073,-3.6467,0;5.2109,-10.1124,0;4.0879,1.4358,0;5.0951,-14.1772,0;2.1031,-4.8511,0;5.538,-12.7378,0;.5429,-2.1004,0;2.043,-8.6538,0;.6307,-8.7277,0;6.1693,2.2529,0;6.0954,3.6652,0;6.8434,-15.5712,0;8.0295,-14.801,0;6.9321,-10.9895,0;7.7023,-12.1756,0;-.0523,-4.2558,0;3.0028,-1.2636,0;4.3894,-11.5715,0;2.9845,.4108,0;4.5945,-6.9143,0;-.1263,-2.8436,0;5.3528,-17.7735,0;8.0927,-8.4064,0;1.3584,-5.4778,0;5.0148,-1.4174,0;5.8347,-7.178,0;5.6618,-18.7246,0;9.0438,-8.0975,0;.4073,-5.7868,0;5.6839,-.6743,0;6.0427,-6.1998,0;5.0438,-16.8224,0;7.1417,-8.7154,0;2.3094,-5.1689,0;4.3456,-2.1605,0;5.6268,-8.1561,0;1.9691,-7.2415,0;5.9707,-19.6756,0;9.9949,-7.7885,0;-.5438,-6.0958,0;6.3531,.0688,0;6.2506,-5.2217,0;4.7349,-15.8713,0;2.6382,-6.4984,0;3.3117,-2.2146,0;4.0805,-10.6205,0;3.7277,-.2584,0;6.1906,-9.0244,0;3.2605,-4.8599,0;3.6764,-2.9036,0;5.4188,-9.1342,0;4.757,2.1789,0;6.0732,-14.3851,0;1.36,-4.1819,0;5.746,-11.7597,0;1.2999,-7.9846,0;5.4262,2.922,0;7.0513,-14.5931,0;6.7241,-11.9676,0;.6168,-3.5127,0;1.4175,-13.0646,0;2.6938,1.3169,0;1.9177,-11.5218,0;2.4494,2.0581,0;3.0407,-15.5111,0;6.2797,-20.6267,0;10.9459,-7.4795,0;-1.4948,-6.4048,0;7.0223,.8119,0;6.4586,-4.2435,0;4.0139,2.8481,0;4.2855,-5.9632,0;5.8816,-8.0733,0;4.4259,-14.9203,0;1.8951,-5.8292,0;4.2628,-1.9057,0;5.0315,-10.3115,0;4.3968,.4847,0;2.9515,-3.9088,0;4.4407,-8.9263,0;4.4195,-3.5728,0;2.0291,-3.4388,0;5.954,-10.7815,0;6.2812,-13.407,0;1.2904,.771,0;4.2343,-8.6085,0;3.5758,-17.1585,0;2.9984,-4.8042,0;4.5988,-3.3737,0;2.7934,-9.4614,0;5.4218,-.6186,0;4.4964,-8.6642,0;4.9547,-5.2201,0;3.3162,-4.5978,0;4.2598,-10.4213,0;3.1097,1.6438,0;4.7861,-13.2261,0;3.0541,-4.5421,0;4.587,-13.0468,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.7135,-13.4683,0;3.7858,.5023,0;.6297,-11.9591,0;.9145,-2.435,0;.1713,-1.7659,0;.8775,-1.7289,0;2.3776,-8.2822,0;1.7084,-9.0253,0;2.4146,-8.9883,0;1.0023,-9.0623,0;.2592,-8.3931,0;.2961,-9.0993,0;6.5039,2.6244,0;6.5409,1.9183,0;5.8347,1.8813,0;6.4669,3.3306,0;5.7238,3.9997,0;6.4299,4.0367,0;6.3543,-15.4672,0;7.3324,-15.6752,0;6.7394,-16.0603,0;7.9255,-15.2901,0;8.1335,-14.312,0;8.5185,-14.905,0;7.4212,-11.0935,0;6.443,-10.8855,0;7.0361,-10.5004,0;7.8063,-11.6865,0;7.5983,-12.6647,0;8.1913,-12.2796,0;.3192,-4.5904,0;-.4239,-3.9213,0;-.3869,-4.6274,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.865,-11.417,0;4.5439,-12.0471,0;3.3191,.7824,0;2.65,.0392,0;5.07,-6.7598,0;4.119,-7.0688,0;-.4608,-3.2151,0;-.4978,-2.509,0;5.8283,-17.619,0;4.8773,-17.928,0;8.2472,-8.882,0;7.9382,-7.9309,0;1.2039,-5.0023,0;1.5129,-5.9534,0;5.3863,-1.752,0;4.6432,-1.0828,0;6.3238,-7.2819,0;5.3457,-7.074,0;5.1862,-18.879,0;6.1373,-18.5701,0;8.8893,-7.6219,0;9.1983,-8.573,0;.2528,-5.3113,0;.5618,-6.2623,0;6.0555,-1.0089,0;5.3124,-.3397,0;6.5318,-6.3038,0;5.5536,-6.0958,0;5.5194,-16.6679,0;4.5683,-16.9769,0;7.2961,-9.1909,0;6.9872,-8.2399,0;2.155,-4.6933,0;2.4639,-5.6444,0;4.7172,-2.4951,0;3.974,-1.8259,0;6.1158,-8.2601,0;5.1377,-8.0521,0;1.5975,-6.9069,0;2.3406,-7.5761,0;5.4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DuplicatesCHEMBL5199837_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199837_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199837_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199837_p0.sdf