CompChem-Database: details for selected entry

CHEMBL5186241_m2 (2528075)

FormulaC58H70N6O20S6
MW1363.58
InChIKeyCIPBZYAKCIKRNZ-IDJUZEOZNA-L
Entry_Date2023-09-01
Net_Charge-2
Number_Atoms162
Number_Heavy_Atoms90
Number_Rings7
Number_Bonds168
Rotat_Bonds48
Unbranched_Chain8
Chiral_Centers12
ONatoms26
HB_Donor14
HB_Acceptor16
OpenEye_HB_Donors12
OpenEye_HB_Acceptors20
Lipinski_HB_Donors12
Lipinski_HB_Acceptors26
Lipinski_Violations3
XLogP30
XLogP0.93
logP4.5258
PSA571.06
MR335.947
ABS0.11
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-841.26372
PM7_Total_Energy_ev-16158.01919
PM7_Electronic_Energy_ev-243839.74999
PM7_Dipole_Debye5.52854
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-4.718
PM7_LUMO_Energy_ev1.802
PM7_COSMO_Area_square_ang1063.34
PM7_COSMO_Volue_cubic_ang1583.02
PM7_Electron_Affinity_ev-1.802
PM7_Ionization_Energy_ev4.718
PM7_Energy_Gap_ev6.52
PM7_Global_Hardness_ev3.26
PM7_Global_Softness_ev0.3067484662576687
PM7_Chemical_Potential_ev-1.458
PM7_Electronigativity_ev1.458
PM7_Back_Donation_Energy_ev-0.815
PM7_Electrophilicity_ev0.32603742331288343
OPENEYE_Name(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[3-[2-[[4-[2-[3-[(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-carboxylato-6-[(1~{R},2~{R})-1,2-dihydroxy-3-[[5-(2-thienyl)thiophene-2-carbonyl]amino]propyl]-4-hydroxy-tetrahydropyran-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]amino]ethylsulfanyl]propoxy]-6-[(1~{R},2~{R})-1,2-dihydroxy-3-[[5-(2-thienyl)thiophene-2-carbonyl]amino]propyl]-4-hydroxy-tetrahydropyran-2-carboxylate
SMILESc1cc(sc1)c2ccc(s2)C(=O)NCC(C(C3C(C(CC(O3)(C(=O)[O-])OCCCSCCNC(=O)c4ccc(cc4)C(=O)NCCSCCCOC5(CC(C(C(O5)C(C(CNC(=O)c6ccc(s6)c7cccs7)O)O)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O)O
Canonical_SMILESCC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]1[C@@H]([C@@H](CNC(=O)c1ccc(s1)c1cccs1)O)O)(OCCCSCCNC(=O)c1ccc(cc1)C(=O)NCCSCCCO[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CNC(=O)c1ccc(s1)c1cccs1)O)O)NC(=O)C)C(=O)O)C(=O)O
InChI1/C58H72N6O20S6/c1-31(65)63-45-35(67)27-57(55(77)78,83-49(45)47(71)37(69)29-61-53(75)43-15-13-41(89-43)39-7-3-23-87-39)81-19-5-21-85-25-17-59-51(73)33-9-11-34(12-10-33)52(74)60-18-26-86-22-6-20-82-58(56(79)80)28-36(68)46(64-32(2)66)50(84-58)48(72)38(70)30-62-54(76)44-16-14-42(90-44)40-8-4-24-88-40/h3-4,7-16,23-24,35-38,45-50,67-72H,5-6,17-22,25-30H2,1-2H3,(H,59,73)(H,60,74)(H,61,75)(H,62,76)(H,63,65)(H,64,66)(H,77,78)(H,79,80)/p-2/fC58H70N6O20S6/h59-64H/q-2
InChI_3D1S/C58H72N6O20S6/c1-31(65)63-45-35(67)27-57(55(77)78,83-49(45)47(71)37(69)29-61-53(75)43-15-13-41(89-43)39-7-3-23-87-39)81-19-5-21-85-25-17-59-51(73)33-9-11-34(12-10-33)52(74)60-18-26-86-22-6-20-82-58(56(79)80)28-36(68)46(64-32(2)66)50(84-58)48(72)38(70)30-62-54(76)44-16-14-42(90-44)40-8-4-24-88-40/h3-4,7-16,23-24,35-38,45-50,67-72H,5-6,17-22,25-30H2,1-2H3,(H,59,73)(H,60,74)(H,61,75)(H,62,76)(H,63,65)(H,64,66)(H,77,78)(H,79,80)/t35-,36-,37+,38+,45+,46+,47+,48+,49+,50+,57+,58+/m0/s1
AuxInfo1/1/N:41,42,1,2,43,44,7,8,3,4,5,6,9,10,11,12,45,46,49,50,51,52,13,14,53,54,31,32,47,48,29,30,15,16,35,36,57,58,17,18,19,20,21,22,33,34,55,56,37,38,23,24,25,26,27,28,39,40,59,60,61,62,63,64,73,74,77,78,81,82,79,80,67,68,69,70,65,71,66,72,83,84,75,76,89,90,85,86,87,88/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)/gE:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:160cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNO-O-OOOOOOOOOOOOOOOOOOSSSSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;s1;s2;;;s9;s10;d1;d2;s3d4;s5d6;d7;d8;d9s17;d10s18;d11;d12;s15;s16;s21;s22;;;;;;;;;s31s33;s32s34;s33;s34;s27s31;s28s32;s29;s30;;;;;;;s43;s44;s43;s44;s45;s46;s37;s38;s47s55;s48s56;s23s45;s24s46;s25s47;s26s48;s29s33;s30s34;s27;s28;d23;d24;d25;d26;d27;d28;d29;d30;s37s39;s38s40;s35;s36;s55;s56;s57;s58;s39s49;s40s50;s13s17;s14s18;s19s21;s20s22;s51s53;s52s54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s41;s41;s41;s42;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;s77;s78;s79;s80;s81;s82;/rC:3.7022,11.2698,0;-13.4747,9.1668,0;-5.3898,6.8968,0;-6.7233,8.0068,0;-6.0329,6.1243,0;-7.3664,7.2343,0;4.2563,10.4356,0;-14.276,8.5661,0;4.8447,8.3419,0;-15.5311,6.79,0;4.8044,7.3412,0;-15.828,5.8335,0;2.7397,10.9986,0;-12.6585,8.5891,0;-5.7383,7.8342,0;-7.0245,6.2891,0;3.6359,9.6492,0;-13.9545,7.6175,0;3.906,8.6864,0;-14.5312,6.8005,0;3.8408,7.0679,0;-15.0114,5.2535,0;-4.6187,9.1792,0;-7.6643,5.5205,0;3.4951,6.1296,0;-14.9996,4.2536,0;-2.5903,1.1954,0;-10.916,-2.4324,0;2.4945,-.0965,0;-16.7928,-1.5791,0;-.8675,.4975,0;-12.7731,-2.5136,0;.8675,.4975,0;-14.408,-1.9331,0;;-13.757,-2.6922,0;.8675,1.5027,0;-14.0717,-.9858,0;-.8675,1.5027,0;-12.4367,-1.5664,0;3.4795,.0762,0;-17.6632,-1.0868,0;-1.9046,4.3177,0;-10.5174,.7393,0;-3.2875,8.0711,0;-7.9583,3.8136,0;2.1639,5.0215,0;-14.1159,2.7639,0;-1.5589,3.3794,0;-11.1572,-.0292,0;-2.2504,5.2561,0;-9.8776,1.5079,0;-2.9418,7.1327,0;-8.5981,3.045,0;1.4725,3.1448,0;-14.0923,.7641,0;1.8182,4.0831,0;-14.1041,1.764,0;-3.6332,9.0094,0;-7.3185,4.5822,0;2.5096,5.9598,0;-14.1277,3.7639,0;1.8525,.6702,0;-15.9313,-1.0715,0;-2.9305,.2551,0;-10.9101,-3.4324,0;-4.9644,10.1175,0;-8.6497,5.6903,0;4.1349,5.361,0;-15.8597,3.7434,0;-3.2346,1.9602,0;-10.053,-1.9273,0;2.1516,-1.0358,0;-16.784,-2.5791,0;0,2.0104,0;-13.0843,-.7977,0;1.1236,-1.3417,0;-15.2648,-3.5805,0;2.4108,2.7991,0;-15.0923,.7523,0;.8799,4.4288,0;-13.1042,1.7758,0;-1.2132,2.441,0;-11.7969,-.7978,0;2.6942,9.9992,0;-12.95,7.6322,0;3.2832,7.9035,0;-14.2063,5.8544,0;-2.5961,6.1944,0;-9.2378,2.2765,0;3.8759,11.7387,0;-13.4816,9.6668,0;-4.897,6.8127,0;-6.8955,8.4763,0;-5.8587,5.6556,0;-7.8589,7.3206,0;4.7558,10.4151,0;-14.7536,8.714,0;5.2603,8.6198,0;-15.8298,7.1909,0;5.1971,7.0317,0;-16.3016,5.6733,0;2.3481,11.3094,0;-12.1854,8.751,0;-1.0376,.0273,0;-1.36,.5838,0;-12.7701,-3.0136,0;-12.2801,-2.597,0;1.0376,.0273,0;-14.7257,-2.3192,0;-.321,-.3833,0;-13.5828,-3.1608,0;1.3597,1.4149,0;-14.5649,-.9038,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-17.9094,-1.522,0;-17.4171,-.6516,0;-18.0984,-.8406,0;-2.3738,4.1449,0;-1.4355,4.4906,0;-10.9017,1.0592,0;-10.1331,.4194,0;-3.7567,7.8982,0;-2.8183,8.2439,0;-8.3426,4.1335,0;-7.574,3.4937,0;2.6331,4.8486,0;1.6948,5.1943,0;-14.6159,2.758,0;-13.616,2.7698,0;-1.0898,3.5522,0;-2.0281,3.2065,0;-10.7729,-.3491,0;-11.5414,.2907,0;-2.7195,5.0832,0;-1.7812,5.4289,0;-10.2619,1.8278,0;-9.4933,1.188,0;-2.4726,7.3056,0;-3.411,6.9599,0;-8.2138,2.7251,0;-8.9824,3.3649,0;1.0033,3.3177,0;-13.5924,.77,0;2.2874,3.9103,0;-14.6041,1.7581,0;-3.3133,9.3937,0;-6.8258,4.4973,0;2.1898,6.3441,0;-13.6977,4.019,0;2.0239,1.1399,0;-15.9357,-.5715,0;.9521,-1.8113,0;-15.2604,-4.0805,0;2.7951,3.119,0;-15.3474,1.1823,0;.795,4.9216,0;-12.8593,2.2117,0;
DuplicatesCHEMBL5186241_m2
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186241_m2.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186241_m2.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186241_m2.sdf