CompChem-Database: details for selected entry

CHEMBL5186305_m2 (2528151)

FormulaC64H82N6O20S2
MW1319.5
InChIKeyUMBMAFCGAODMBF-ZKCUVTIJNA-L
Entry_Date2023-09-01
Net_Charge-2
Number_Atoms176
Number_Heavy_Atoms92
Number_Rings6
Number_Bonds181
Rotat_Bonds51
Unbranched_Chain8
Chiral_Centers12
ONatoms26
HB_Donor14
HB_Acceptor16
OpenEye_HB_Donors12
OpenEye_HB_Acceptors20
Lipinski_HB_Donors12
Lipinski_HB_Acceptors26
Lipinski_Violations3
XLogP30
XLogP1.79
logP3.9128
PSA458.1
MR338.578
ABS0.11
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-905.0053
PM7_Total_Energy_ev-16351.11119
PM7_Electronic_Energy_ev-264123.75424
PM7_Dipole_Debye4.67368
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-4.595
PM7_LUMO_Energy_ev2.696
PM7_COSMO_Area_square_ang1086.27
PM7_COSMO_Volue_cubic_ang1613.51
PM7_Electron_Affinity_ev-2.696
PM7_Ionization_Energy_ev4.595
PM7_Energy_Gap_ev7.291
PM7_Global_Hardness_ev3.6455
PM7_Global_Softness_ev0.274310794129749
PM7_Chemical_Potential_ev-0.9495
PM7_Electronigativity_ev0.9495
PM7_Back_Donation_Energy_ev-0.911375
PM7_Electrophilicity_ev0.12365248251268687
OPENEYE_Name(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[3-[2-[[6-[2-[3-[(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-carboxylato-6-[(1~{R},2~{R})-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-tetrahydropyran-2-yl]oxypropylsulfanyl]ethylamino]-6-oxo-hexanoyl]amino]ethylsulfanyl]propoxy]-6-[(1~{R},2~{R})-1,2-dihydroxy-3-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-tetrahydropyran-2-carboxylate
SMILESc1ccc(cc1)c2ccc(cc2)C(=O)NCC(C(C3C(C(CC(O3)(C(=O)[O-])OCCCSCCNC(=O)CCCCC(=O)NCCSCCCOC4(CC(C(C(O4)C(C(CNC(=O)c5ccc(cc5)c6ccccc6)O)O)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O)O
Canonical_SMILESO=C(NCCSCCCO[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CNC(=O)c1ccc(cc1)c1ccccc1)O)O)NC(=O)C)C(=O)O)CCCCC(=O)NCCSCCCO[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CNC(=O)c1ccc(cc1)c1ccccc1)O)O)NC(=O)C)C(=O)O
InChI1/C64H84N6O20S2/c1-39(71)69-53-47(73)35-63(61(83)84,89-57(53)55(79)49(75)37-67-59(81)45-23-19-43(20-24-45)41-13-5-3-6-14-41)87-29-11-31-91-33-27-65-51(77)17-9-10-18-52(78)66-28-34-92-32-12-30-88-64(62(85)86)36-48(74)54(70-40(2)72)58(90-64)56(80)50(76)38-68-60(82)46-25-21-44(22-26-46)42-15-7-4-8-16-42/h3-8,13-16,19-26,47-50,53-58,73-76,79-80H,9-12,17-18,27-38H2,1-2H3,(H,65,77)(H,66,78)(H,67,81)(H,68,82)(H,69,71)(H,70,72)(H,83,84)(H,85,86)/p-2/fC64H82N6O20S2/h65-70H/q-2
InChI_3D1S/C64H84N6O20S2/c1-39(71)69-53-47(73)35-63(61(83)84,89-57(53)55(79)49(75)37-67-59(81)45-23-19-43(20-24-45)41-13-5-3-6-14-41)87-29-11-31-91-33-27-65-51(77)17-9-10-18-52(78)66-28-34-92-32-12-30-88-64(62(85)86)36-48(74)54(70-40(2)72)58(90-64)56(80)50(76)38-68-60(82)46-25-21-44(22-26-46)42-15-7-4-8-16-42/h3-8,13-16,19-26,47-50,53-58,73-76,79-80H,9-12,17-18,27-38H2,1-2H3,(H,65,77)(H,66,78)(H,67,81)(H,68,82)(H,69,71)(H,70,72)(H,83,84)(H,85,86)/t47-,48-,49+,50+,53+,54+,55+,56+,57+,58+,63+,64+/m0/s1
AuxInfo1/1/N:43,44,1,2,3,4,5,6,47,48,49,50,7,8,9,10,45,46,11,12,13,14,15,16,17,18,51,52,55,56,57,58,59,60,33,34,53,54,29,30,19,20,21,22,23,24,37,38,63,64,31,32,35,36,61,62,39,40,25,26,27,28,41,42,69,70,65,66,67,68,77,78,83,84,87,88,79,80,85,86,73,74,71,75,72,76,89,90,81,82,91,92/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)(83,84,85,86)(87,88)(89,90)(91,92)/gE:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:174cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNO-O-OOOOOOOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;;d11;s12;d13;s14;d7s8;d9s10;s11d12s19;s13d14s20;s15d16;s17d18;s23;s24;;;;;;;;;;;s33s35;s34s36;s35;s36;s27s33;s28s34;s29;s30;s31;s32;s45;s46s47;;;;;;;s49;s50;s49;s50;s51;s52;s39;s40;s53s61;s54s62;s25s53;s26s54;s29s35;s30s36;s31s51;s32s52;s27;s28;d25;d26;d27;d28;d29;d30;d31;d32;s39s41;s40s42;s37;s38;s61;s62;s63;s64;s41s55;s42s56;s57s59;s58s60;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s33;s33;s34;s34;s35;s36;s37;s38;s39;s40;s43;s43;s43;s44;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;s62;s63;s64;s65;s66;s67;s68;s69;s70;s83;s84;s85;s86;s87;s88;/rC:5.5766,11.7791,0;-32.1252,5.0548,0;4.5906,11.6122,0;6.2186,11.0124,0;-31.1423,5.2391,0;-32.4625,4.1134,0;4.2431,10.669,0;5.8711,10.0692,0;-30.4901,4.4741,0;-31.8104,3.3485,0;3.5499,8.7874,0;5.1779,8.1876,0;-29.1891,2.9483,0;-30.5094,1.8226,0;3.2023,7.8442,0;4.8304,7.2444,0;-28.537,2.1833,0;-29.8572,1.0577,0;4.8816,9.8927,0;-30.8208,3.525,0;4.5359,8.9544,0;-30.1721,2.764,0;3.8408,7.0679,0;-28.8677,1.2342,0;3.4951,6.1296,0;-28.2189,.4732,0;-1.2132,2.441,0;-22.5257,-1.3602,0;2.4945,-.0965,0;-25.8655,-5.1569,0;-9.0834,-.8423,0;-14.0057,-1.7203,0;-.8675,.4975,0;-22.1782,-3.3034,0;.8675,.4975,0;-23.8062,-3.9032,0;;-22.8202,-4.0701,0;.8675,1.5027,0;-24.1537,-2.96,0;-.8675,1.5027,0;-22.5257,-2.3602,0;3.4795,.0762,0;-25.219,-5.9198,0;-10.0678,-1.0179,0;-13.0212,-1.5447,0;-11.0523,-1.1935,0;-12.0368,-1.3691,0;-3.8209,.9759,0;-19.5723,-1.8334,0;-7.7587,.2736,0;-15.6345,-1.1311,0;2.1639,5.0215,0;-26.5867,-.1064,0;-2.8364,1.1515,0;-20.5568,-2.009,0;-4.8054,.8004,0;-18.5879,-1.6578,0;-6.7743,.4492,0;-16.6189,-1.3067,0;1.4725,3.1448,0;-25.2891,-1.6283,0;1.8182,4.0831,0;-25.9379,-.8673,0;2.5096,5.9598,0;-27.2355,.6546,0;1.8525,.6702,0;-25.5281,-4.2155,0;-8.7432,.098,0;-14.65,-.9555,0;-2.1987,2.6108,0;-21.6597,-.8602,0;4.1349,5.361,0;-28.5535,-.4692,0;-.5734,3.2096,0;-23.3917,-.8602,0;2.1516,-1.0358,0;-26.8495,-5.3354,0;-8.4391,-1.6071,0;-14.3459,-2.6606,0;0,2.0104,0;-23.5152,-2.1837,0;1.1236,-1.3417,0;-23.4107,-5.7175,0;2.4108,2.7991,0;-26.0501,-2.2771,0;.8799,4.4288,0;-25.177,-.2185,0;-1.852,1.3271,0;-21.5413,-2.1846,0;-5.7898,.6248,0;-17.6034,-1.4822,0;5.7495,12.2483,0;-32.4496,5.4353,0;4.2713,11.997,0;6.7112,11.098,0;-30.9757,5.7105,0;-32.9544,4.0234,0;3.7501,10.5856,0;6.1921,9.6859,0;-29.9987,4.5663,0;-31.9791,2.8778,0;3.2305,9.1722,0;5.6705,8.2732,0;-29.0225,3.4197,0;-31.0013,1.7326,0;2.7094,7.7608,0;5.1514,6.8611,0;-28.0455,2.2755,0;-30.0259,.587,0;-1.0376,.0273,0;-1.36,.5838,0;-21.856,-3.6858,0;-21.7459,-3.0521,0;1.0376,.0273,0;-23.8033,-4.4032,0;-.321,-.3833,0;-22.3865,-4.3188,0;1.3597,1.4149,0;-24.5853,-3.2125,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-25.6004,-6.243,0;-24.8376,-5.5965,0;-24.8957,-6.3012,0;-10.1556,-.5257,0;-9.9801,-1.5102,0;-12.9335,-2.0369,0;-13.109,-1.0524,0;-11.1401,-.7013,0;-10.9645,-1.6857,0;-11.949,-1.8613,0;-12.1246,-.8769,0;-3.7331,.4837,0;-3.9087,1.4682,0;-19.4845,-2.3256,0;-19.6601,-1.3412,0;-7.671,-.2186,0;-7.8465,.7658,0;-15.5467,-1.6233,0;-15.7223,-.6388,0;2.6331,4.8486,0;1.6948,5.1943,0;-26.9672,-.4308,0;-26.2062,.218,0;-2.9242,1.6438,0;-2.7486,.6593,0;-20.6446,-1.5168,0;-20.469,-2.5012,0;-4.7176,.3081,0;-4.8931,1.2926,0;-18.5001,-2.1501,0;-18.6757,-1.1656,0;-6.8621,.9414,0;-6.6865,-.043,0;-16.7067,-.8144,0;-16.5311,-1.7989,0;1.0033,3.3177,0;-24.9086,-1.3039,0;2.2874,3.9103,0;-26.3184,-1.1917,0;2.1898,6.3441,0;-27.0682,1.1258,0;2.0239,1.1399,0;-25.8514,-3.8341,0;-9.0654,.4804,0;-14.4799,-.4853,0;.9521,-1.8113,0;-23.0874,-6.0989,0;2.7951,3.119,0;-26.5213,-2.1098,0;.795,4.9216,0;-25.2677,.2732,0;
DuplicatesCHEMBL5186305_m2
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186305_m2.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186305_m2.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186305_m2.sdf