CompChem-Database: details for selected entry

CHEMBL5197497_m2 (2540366)

FormulaC66H78N6O20S2
MW1339.49
InChIKeyCSMACSVMIFEGCT-VFSZRRCINA-L
Entry_Date2023-09-01
Net_Charge-2
Number_Atoms174
Number_Heavy_Atoms94
Number_Rings7
Number_Bonds180
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
XLogP2.49
logP4.2798
PSA458.1
MR344.439
ABS0.11
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-846.84697
PM7_Total_Energy_ev-16542.30239
PM7_Electronic_Energy_ev-219452.20929
PM7_Dipole_Debye14.33527
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-5.048
PM7_LUMO_Energy_ev1.575
PM7_COSMO_Area_square_ang1296.9
PM7_COSMO_Volue_cubic_ang1526.41
PM7_Electron_Affinity_ev-1.575
PM7_Ionization_Energy_ev5.048
PM7_Energy_Gap_ev6.623
PM7_Global_Hardness_ev3.3115
PM7_Global_Softness_ev0.3019779556092405
PM7_Chemical_Potential_ev-1.7365
PM7_Electronigativity_ev1.7365
PM7_Back_Donation_Energy_ev-0.827875
PM7_Electrophilicity_ev0.45529703306658614
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-[(4-phenylbenzoyl)amino]propyl]-4-hydroxy-tetrahydropyran-2-yl]oxypropylsulfanyl]ethylcarbamoyl]benzoyl]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)c4ccc(cc4)C(=O)NCCSCCCOC5(CC(C(C(O5)C(C(CNC(=O)c6ccc(cc6)c7ccccc7)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(cc1)c1ccccc1)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(cc1)c1ccccc1)O)O)NC(=O)C)C(=O)O)C(=O)O
InChI1/C66H80N6O20S2/c1-39(73)71-53-49(75)35-65(63(85)86,91-57(53)55(79)51(77)37-69-61(83)47-19-15-43(16-20-47)41-11-5-3-6-12-41)89-29-9-31-93-33-27-67-59(81)45-23-25-46(26-24-45)60(82)68-28-34-94-32-10-30-90-66(64(87)88)36-50(76)54(72-40(2)74)58(92-66)56(80)52(78)38-70-62(84)48-21-17-44(18-22-48)42-13-7-4-8-14-42/h3-8,11-26,49-58,75-80H,9-10,27-38H2,1-2H3,(H,67,81)(H,68,82)(H,69,83)(H,70,84)(H,71,73)(H,72,74)(H,85,86)(H,87,88)/p-2/fC66H78N6O20S2/h67-72H/q-2
InChI_3D1S/C66H80N6O20S2/c1-39(73)71-53-49(75)35-65(63(85)86,91-57(53)55(79)51(77)37-69-61(83)47-19-15-43(16-20-47)41-11-5-3-6-12-41)89-29-9-31-93-33-27-67-59(81)45-23-25-46(26-24-45)60(82)68-28-34-94-32-10-30-90-66(64(87)88)36-50(76)54(72-40(2)74)58(92-66)56(80)52(78)38-70-62(84)48-21-17-44(18-22-48)42-13-7-4-8-14-42/h3-8,11-26,49-58,75-80H,9-10,27-38H2,1-2H3,(H,67,81)(H,68,82)(H,69,83)(H,70,84)(H,71,73)(H,72,74)(H,85,86)(H,87,88)/t49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,65+,66+/m0/s1
AuxInfo1/1/N:49,50,1,2,3,4,5,6,51,52,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,53,54,57,58,59,60,61,62,39,40,55,56,37,38,23,24,25,26,29,30,27,28,43,44,65,66,41,42,63,64,45,46,33,34,31,32,35,36,47,48,67,68,69,70,71,72,81,82,85,86,89,90,87,88,77,78,75,76,73,79,74,80,91,92,83,84,93,94/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)(93,94)/gE:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:172cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNO-O-OOOOOOOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;;d11;s12;d13;s14;;;d19;s20;d7s8;d9s10;s11d12s23;s13d14s24;s15d16;s17d18;s19d20;s21d22;s27;s28;s29;s30;;;;;;;;;s39s41;s40s42;s41;s42;s35s39;s36s40;s37;s38;;;;;;;s51;s52;s51;s52;s53;s54;s45;s46;s55s63;s56s64;s33s53;s34s54;s31s55;s32s56;s37s41;s38s42;s35;s36;d31;d32;d33;d34;d35;d36;d37;d38;s45s47;s46s48;s43;s44;s63;s64;s65;s66;s47s57;s48s58;s59s61;s60s62;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s49;s49;s49;s50;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;s85;s86;s87;s88;s89;s90;/rC:5.5766,11.7791,0;3.4399,17.5785,0;4.5906,11.6122,0;6.2186,11.0124,0;2.5813,17.0658,0;3.431,18.5785,0;4.2431,10.669,0;5.8711,10.0692,0;1.7049,17.5581,0;2.5546,19.0708,0;3.5499,8.7874,0;5.1779,8.1876,0;-.0433,18.5401,0;.8064,20.0528,0;3.2023,7.8442,0;4.8304,7.2444,0;-.9197,19.0324,0;-.07,20.5451,0;-4.3224,10.8843,0;-5.9504,10.2845,0;-4.6699,11.8275,0;-6.2979,11.2277,0;4.8816,9.8927,0;1.6871,18.5631,0;4.5359,8.9544,0;.8153,19.0528,0;3.8408,7.0679,0;-.9375,20.0374,0;-4.9644,10.1175,0;-5.6594,12.004,0;3.4951,6.1296,0;-1.8094,20.5272,0;-4.6187,9.1792,0;-6.0051,12.9423,0;-2.5903,1.1954,0;-9.6414,20.3337,0;2.4945,-.0965,0;-5.9641,24.9965,0;-.8675,.4975,0;-8.7833,21.9825,0;.8675,.4975,0;-7.463,23.1082,0;;-8.4459,22.9239,0;.8675,1.5027,0;-6.8108,22.3433,0;-.8675,1.5027,0;-8.1311,21.2176,0;3.4795,.0762,0;-5.1025,25.5041,0;-1.9046,4.3177,0;-7.0939,18.4026,0;-3.2875,8.0711,0;-5.7111,14.6492,0;2.1639,5.0215,0;-3.5413,20.5067,0;-1.5589,3.3794,0;-7.4397,19.3409,0;-2.2504,5.2561,0;-6.7482,17.4642,0;-2.9418,7.1327,0;-6.0568,15.5876,0;1.4725,3.1448,0;-5.2851,21.4862,0;1.8182,4.0831,0;-4.4132,20.9965,0;-3.6332,9.0094,0;-5.3654,13.7109,0;2.5096,5.9598,0;-2.6695,20.017,0;1.8525,.6702,0;-5.9552,23.9965,0;-2.9305,.2551,0;-10.5104,20.8286,0;4.1349,5.361,0;-1.8212,21.5271,0;-5.2585,8.4106,0;-6.9906,13.1121,0;-3.2346,1.9602,0;-9.6355,19.3337,0;2.1516,-1.0358,0;-6.8345,25.4888,0;0,2.0104,0;-7.1416,21.3941,0;1.1236,-1.3417,0;-8.4614,24.6739,0;2.4108,2.7991,0;-4.7953,22.3581,0;.8799,4.4288,0;-4.9029,20.1246,0;-1.2132,2.441,0;-7.7854,20.2793,0;-2.5961,6.1944,0;-6.4025,16.5259,0;5.7495,12.2483,0;3.8759,17.3336,0;4.2713,11.997,0;6.7112,11.098,0;2.588,16.5659,0;3.8614,18.833,0;3.7501,10.5856,0;6.1921,9.6859,0;1.2757,17.3017,0;2.5502,19.5708,0;3.2305,9.1722,0;5.6705,8.2732,0;-.0367,18.0402,0;1.2368,20.3073,0;2.7094,7.7608,0;5.1514,6.8611,0;-1.349,18.7761,0;-.0744,21.0451,0;-3.8298,10.7987,0;-6.2697,9.8997,0;-4.3489,12.2108,0;-6.7909,11.3111,0;-1.0376,.0273,0;-1.36,.5838,0;-9.2177,22.23,0;-9.102,21.5973,0;1.0376,.0273,0;-7.6386,23.5763,0;-.321,-.3833,0;-8.9389,23.0074,0;1.3597,1.4149,0;-6.4932,22.7294,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-5.3563,25.9349,0;-4.8487,25.0733,0;-4.6717,25.7579,0;-2.3738,4.1449,0;-1.4355,4.4906,0;-7.5631,18.2297,0;-6.6248,18.5754,0;-3.7567,7.8982,0;-2.8183,8.2439,0;-6.1803,14.4764,0;-5.2419,14.8221,0;2.6331,4.8486,0;1.6948,5.1943,0;-3.2964,20.9427,0;-3.7862,20.0708,0;-1.0898,3.5522,0;-2.0281,3.2065,0;-6.9705,19.5138,0;-7.9088,19.1681,0;-2.7195,5.0832,0;-1.7812,5.4289,0;-7.2174,17.2914,0;-6.2791,17.6371,0;-2.4726,7.3056,0;-3.411,6.9599,0;-5.5876,15.7604,0;-6.526,15.4147,0;1.0033,3.3177,0;-5.5299,21.0503,0;2.2874,3.9103,0;-4.1683,21.4324,0;-3.3133,9.3937,0;-4.8726,13.626,0;2.1898,6.3441,0;-2.6636,19.517,0;2.0239,1.1399,0;-5.52,23.7504,0;.9521,-1.8113,0;-8.8966,24.92,0;2.7951,3.119,0;-4.2953,22.364,0;.795,4.9216,0;-4.6478,19.6946,0;
DuplicatesCHEMBL5197497_m2
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197497_m2.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197497_m2.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197497_m2.sdf