CompChem-Database: details for selected entry

ChEBI192710_p0 (106269)

FormulaC62H84N14O6
MW1121.44
InChIKeyLGYDZXNSSLRFJS-YKMFUUCJNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms166
Number_Heavy_Atoms82
Number_Rings9
Number_Bonds174
Rotat_Bonds28
Unbranched_Chain4
Chiral_Centers10
ONatoms20
HB_Donor6
HB_Acceptor10
OpenEye_HB_Donors6
OpenEye_HB_Acceptors12
Lipinski_HB_Donors6
Lipinski_HB_Acceptors20
Lipinski_Violations4
XLogP30
XLogP7.49
logP7.6004
PSA242.5
MR320.234
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-154.93846
PM7_Total_Energy_ev-13127.65623
PM7_Electronic_Energy_ev-239588.5462
PM7_Dipole_Debye11.99773
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.752
PM7_LUMO_Energy_ev-0.09
PM7_COSMO_Area_square_ang776.7
PM7_COSMO_Volue_cubic_ang1460.82
PM7_Electron_Affinity_ev0.09
PM7_Ionization_Energy_ev8.752
PM7_Energy_Gap_ev8.662
PM7_Global_Hardness_ev4.331
PM7_Global_Softness_ev0.23089355806972986
PM7_Chemical_Potential_ev-4.421
PM7_Electronigativity_ev4.421
PM7_Back_Donation_Energy_ev-1.08275
PM7_Electrophilicity_ev2.2564351189101823
OPENEYE_Name(3~{S},6~{S},10~{a}~{S})-~{N}-[(~{S})-[1-[4-[4-[4-[4-[(~{S})-[[(3~{S},6~{S},10~{a}~{S})-6-[[(2~{S})-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10~{a}-octahydro-1~{H}-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenyl-methyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenyl-methyl]-6-[[(2~{S})-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10~{a}-octahydro-1~{H}-pyrrolo[1,2-a]azocine-3-carboxamide
SMILESc1ccc(cc1)C(c2cn(nn2)CCCCc3ccc(cc3)CCCCn4cc(nn4)C(c5ccccc5)NC(=O)C6CCC7N6C(=O)C(CCCC7)NC(=O)C(C)NC)NC(=O)C8CCC9N8C(=O)C(CCCC9)NC(=O)C(C)NC
Canonical_SMILESCN[C@H](C(=O)N[C@H]1CCCC[C@@H]2N(C1=O)[C@@H](CC2)C(=O)N[C@H](c1nnn(c1)CCCCc1ccc(cc1)CCCCn1nnc(c1)[C@H](c1ccccc1)NC(=O)[C@@H]1CC[C@H]2N1C(=O)[C@H](CCCC2)NC(=O)[C@@H](NC)C)c1ccccc1)C
InChI1/C62H84N14O6/c1-41(63-3)57(77)65-49-27-13-11-25-47-33-35-53(75(47)61(49)81)59(79)67-55(45-21-7-5-8-22-45)51-39-73(71-69-51)37-17-15-19-43-29-31-44(32-30-43)20-16-18-38-74-40-52(70-72-74)56(46-23-9-6-10-24-46)68-60(80)54-36-34-48-26-12-14-28-50(62(82)76(48)54)66-58(78)42(2)64-4/h5-10,21-24,29-32,39-42,47-50,53-56,63-64H,11-20,25-28,33-38H2,1-4H3,(H,65,77)(H,66,78)(H,67,79)(H,68,80)/f/h65-68H
InChI_3D1S/C62H84N14O6/c1-41(63-3)57(77)65-49-27-13-11-25-47-33-35-53(75(47)61(49)81)59(79)67-55(45-21-7-5-8-22-45)51-39-73(71-69-51)37-17-15-19-43-29-31-44(32-30-43)20-16-18-38-74-40-52(70-72-74)56(46-23-9-6-10-24-46)68-60(80)54-36-34-48-26-12-14-28-50(62(82)76(48)54)66-58(78)42(2)64-4/h5-10,21-24,29-32,39-42,47-50,53-56,63-64H,11-20,25-28,33-38H2,1-4H3,(H,65,77)(H,66,78)(H,67,79)(H,68,80)/t41-,42-,47-,48-,49-,50-,53-,54-,55-,56-/m0/s1
AuxInfo1/1/N:47,48,49,50,1,2,3,4,5,6,31,32,29,30,53,54,55,56,51,52,7,8,9,10,37,38,33,34,11,12,13,14,39,40,35,36,57,58,15,16,61,62,17,18,19,20,45,46,41,42,21,22,43,44,59,60,27,28,25,26,23,24,75,76,73,74,71,72,63,64,65,66,67,68,69,70,81,82,79,80,77,78/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)(27,28)(29,30,31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)(57,58)(59,60)(61,62)(63,64)(65,66)(67,68)(69,70)(71,72)(73,74)(75,76)(77,78)(79,80)(81,82)/gE:(1,2)(3,4)/F:m/E:m/rA:166cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;;s11d12;s13d14;d7s8;d9s10;d15;d16;;;;;;;;;s29;s30;s29;s30;;;s31;s32;s35;s36;s23s33;s24s34;s25s35;s26s36;s37s39;s38s40;;;;;s17;s18;s51;s52;s53;s54;s55;s56;s19s21;s20s22;s27s47;s28s48;s21;s22;d63;d64;s15s57s65;s16s58s66;s23s43s45;s24s44s46;s25s59;s26s60;s27s41;s28s42;s49s61;s50s62;d23;d24;d25;d26;d27;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s60;s61;s62;s71;s72;s73;s74;s75;s76;/rC:9.9224,-3.9954,0;7.4287,17.0036,0;9.0632,-4.5071,0;9.9147,-2.9954,0;6.4736,17.2999,0;7.6554,16.0296,0;8.1874,-4.0138,0;9.0389,-2.5021,0;5.7376,16.6152,0;6.9195,15.3449,0;7.6678,5.8731,0;5.9449,5.6685,0;7.5492,6.8713,0;5.8263,6.6667,0;6.7216,-.3691,0;5.1662,12.7284,0;6.865,5.2768,0;6.6279,7.2732,0;8.1708,-3.0088,0;5.9568,15.6342,0;7.1368,-1.2787,0;5.3568,13.71,0;1.7222,-1.7173,0;-.0099,12.8683,0;4.9141,-2.1684,0;2.9875,14.0544,0;2.1079,-3.6657,0;-1.823,14.8854,0;;-1.282,10.7954,0;.7121,.7071,0;-.4241,10.2748,0;-.0051,-1,0;-1.5212,11.7664,0;3.9685,-.4942,0;2.4604,12.2053,0;1.7122,.7071,0;.5482,10.509,0;3.3721,.3085,0;2.0686,11.2853,0;.702,-1.7072,0;-.9994,12.6196,0;3.3893,-1.3096,0;1.7063,12.8624,0;2.4243,-.0105,0;1.0724,11.3734,0;1.3927,-4.8858,0;-2.804,15.904,0;3.5769,-5.8662,0;-.2882,16.723,0;6.9829,4.2838,0;6.51,8.2662,0;7.1008,3.2908,0;6.392,9.2592,0;7.2188,2.2978,0;6.2741,10.2523,0;7.3367,1.3047,0;6.1562,11.2453,0;6.646,-2.15,0;4.6756,14.4422,0;2.3603,-4.6334,0;-1.8042,15.8852,0;8.1315,-1.1621,0;6.3511,13.8297,0;8.3304,-.1805,0;6.7744,12.9219,0;7.4546,.3117,0;6.0383,12.2383,0;2.435,-1.0106,0;.8486,12.3482,0;5.7747,-1.6592,0;3.9435,13.761,0;1.1437,-3.4005,0;-.9665,14.3693,0;2.6127,-5.601,0;-.8044,15.8665,0;2.0983,-2.6439,0;.1387,13.8572,0;4.9247,-3.1684,0;2.7637,15.0291,0;2.8197,-2.9633,0;-2.6983,14.4018,0;10.3581,-4.2408,0;7.7948,17.3442,0;9.0693,-5.0071,0;10.3454,-2.7415,0;6.3623,17.7873,0;8.1336,15.8836,0;7.7578,-4.2697,0;9.035,-2.0021,0;5.2601,16.7633,0;7.0328,14.8579,0;8.1269,5.6753,0;5.5448,5.3686,0;7.9506,7.1695,0;5.3663,6.8626,0;6.2312,-.2711,0;4.7124,12.5184,0;-.4835,-.1272,0;-.2482,.434,0;-1.7819,10.8058,0;-1.4217,10.3153,0;.2797,.9581,0;.8421,1.1899,0;-.7857,9.9295,0;-.1847,9.8358,0;-.2559,-1.4326,0;-.4876,-.8689,0;-1.8663,12.1282,0;-1.9596,11.526,0;4.3365,-.1557,0;4.3436,-.8248,0;2.8974,11.9624,0;2.7476,12.6146,0;1.5834,1.1902,0;2.1459,.956,0;.5361,10.0092,0;1.0281,10.3686,0;3.1639,.7631,0;3.8024,.5631,0;1.9726,10.7946,0;2.5465,11.1386,0;.2682,-1.9557,0;-1.4794,12.7596,0;3.1908,-1.7685,0;1.4058,13.262,0;1.963,-.2034,0;.5788,11.4529,0;1.2665,-4.402,0;1.5189,-5.3696,0;.9089,-5.012,0;-2.7947,16.4039,0;-2.8134,15.4041,0;-3.304,15.9134,0;3.4443,-6.3483,0;4.059,-5.9988,0;3.7095,-5.3841,0;.14,16.4649,0;-.7165,16.981,0;-.0301,17.1512,0;7.4794,4.3428,0;6.4864,4.2248,0;7.0065,8.3252,0;6.0135,8.2073,0;7.5973,3.3497,0;6.6043,3.2318,0;6.8886,9.3182,0;5.8955,9.2003,0;7.7153,2.3567,0;6.7222,2.2388,0;6.7706,10.3112,0;5.7776,10.1933,0;7.8332,1.3637,0;6.8402,1.2458,0;6.6527,11.3042,0;5.6597,11.1863,0;6.4006,-2.5856,0;4.335,14.8082,0;2.8441,-4.5072,0;-1.7948,16.3852,0;5.7694,-1.1593,0;4.0554,13.2737,0;.7878,-3.7517,0;-.5289,14.6111,0;2.2569,-5.9522,0;-.5626,15.4288,0;
DuplicatesChEBI192710_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192710_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192710_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192710_p0.sdf