CompChem-Database: details for selected entry

CHEMBL5186602_m2 (2528456)

FormulaC66H78N6O20S2
MW1339.49
InChIKeyQHBLAPZVDIUVBO-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-860.44673
PM7_Total_Energy_ev-16541.92318
PM7_Electronic_Energy_ev-280257.52006
PM7_Dipole_Debye9.36395
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-4.514
PM7_LUMO_Energy_ev2.353
PM7_COSMO_Area_square_ang1052.07
PM7_COSMO_Volue_cubic_ang1628.84
PM7_Electron_Affinity_ev-2.353
PM7_Ionization_Energy_ev4.514
PM7_Energy_Gap_ev6.867
PM7_Global_Hardness_ev3.4335
PM7_Global_Softness_ev0.291247997670016
PM7_Chemical_Potential_ev-1.0805
PM7_Electronigativity_ev1.0805
PM7_Back_Donation_Energy_ev-0.858375
PM7_Electrophilicity_ev0.17001314256589486
OPENEYE_Name(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[3-[2-[[3-[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)c4cccc(c4)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)c1cccc(c1)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)37-69-59(81)45-22-18-43(19-23-45)41-12-5-3-6-13-41)89-28-10-30-93-32-26-67-61(83)47-16-9-17-48(34-47)62(84)68-27-33-94-31-11-29-90-66(64(87)88)36-50(76)54(72-40(2)74)58(92-66)56(80)52(78)38-70-60(82)46-24-20-44(21-25-46)42-14-7-4-8-15-42/h3-9,12-25,34,49-58,75-80H,10-11,26-33,35-38H2,1-2H3,(H,67,83)(H,68,84)(H,69,81)(H,70,82)(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)37-69-59(81)45-22-18-43(19-23-45)41-12-5-3-6-13-41)89-28-10-30-93-32-26-67-61(83)47-16-9-17-48(34-47)62(84)68-27-33-94-31-11-29-90-66(64(87)88)36-50(76)54(72-40(2)74)58(92-66)56(80)52(78)38-70-60(82)46-24-20-44(21-25-46)42-14-7-4-8-15-42/h3-9,12-25,34,49-58,75-80H,10-11,26-33,35-38H2,1-2H3,(H,67,83)(H,68,84)(H,69,81)(H,70,82)(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:49,50,1,2,3,4,5,6,7,51,52,8,9,10,11,16,17,12,13,14,15,18,19,20,21,53,54,57,58,59,60,61,62,22,39,40,55,56,37,38,23,24,25,26,27,28,29,30,43,44,65,66,41,42,63,64,45,46,31,32,33,34,35,36,47,48,69,70,67,68,71,72,81,82,85,86,89,90,87,88,75,76,77,78,73,79,74,80,91,92,83,84,93,94/E:(1,2)(3,4)(5,6,7,8)(10,11)(12,13,14,15)(16,17)(18,19,20,21)(22,23,24,25)(26,27)(28,29)(30,31)(32,33)(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;;;;;d7;s7;d12;s13;d14;s15;;d8s9;d10s11;s12d13s23;s14d15s24;s18d19;s20d21;s16d22;d17s22;s27;s28;s29;s30;;;;;;;;;s39s41;s40s42;s41;s42;s35s39;s36s40;s37;s38;;;;;;;s51;s52;s51;s52;s53;s54;s45;s46;s55s63;s56s64;s31s55;s32s56;s33s53;s34s54;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;-6.569,21.8992,0;4.5906,11.6122,0;6.2186,11.0124,0;-6.5557,20.8992,0;-7.4387,22.3927,0;-4.6674,11.8269,0;4.2431,10.669,0;5.8711,10.0692,0;-7.421,20.3877,0;-8.304,21.8812,0;3.5499,8.7874,0;5.1779,8.1876,0;-9.1471,19.3671,0;-10.0301,20.8606,0;-4.3257,10.8871,0;-5.6577,11.999,0;3.2023,7.8442,0;4.8304,7.2444,0;-10.0124,18.8556,0;-10.8954,20.349,0;-5.9548,10.2896,0;4.8816,9.8927,0;-8.2995,20.876,0;4.5359,8.9544,0;-9.1603,20.3671,0;3.8408,7.0679,0;-10.8909,19.3439,0;-4.9644,10.1175,0;-6.3065,11.2312,0;3.4951,6.1296,0;-11.7517,18.835,0;-4.6187,9.1792,0;-7.2917,11.4024,0;-2.5903,1.1954,0;-15.5101,11.9609,0;2.4945,-.0965,0;-17.7016,17.4802,0;-.8675,.4975,0;-16.5067,13.53,0;.8675,.4975,0;-16.819,15.2367,0;;-17.1522,14.2938,0;.8675,1.5027,0;-15.8302,15.4176,0;-.8675,1.5027,0;-15.5179,13.7109,0;3.4795,.0762,0;-17.709,18.4802,0;-1.9046,4.3177,0;-12.5622,13.1973,0;-3.2875,8.0711,0;-8.6213,12.5125,0;2.1639,5.0215,0;-12.6022,17.3261,0;-1.5589,3.3794,0;-13.5475,13.3685,0;-2.2504,5.2561,0;-11.577,13.0261,0;-2.9418,7.1327,0;-9.6065,12.6837,0;1.4725,3.1448,0;-14.3238,16.3082,0;1.8182,4.0831,0;-13.463,16.8172,0;2.5096,5.9598,0;-11.7414,17.835,0;-3.6332,9.0094,0;-7.636,12.3413,0;1.8525,.6702,0;-16.8319,16.9866,0;-2.9305,.2551,0;-16.3739,11.4571,0;4.1349,5.361,0;-12.6229,19.326,0;-5.2585,8.4106,0;-7.9326,10.6348,0;-3.2346,1.9602,0;-14.6419,11.4648,0;2.1516,-1.0358,0;-18.5639,16.9738,0;0,2.0104,0;-15.1746,14.6556,0;1.1236,-1.3417,0;-18.6742,15.1576,0;2.4108,2.7991,0;-14.8327,17.169,0;.8799,4.4288,0;-12.954,15.9564,0;-1.2132,2.441,0;-14.5327,13.5397,0;-2.5961,6.1944,0;-10.5918,12.8549,0;5.7495,12.2483,0;-6.1386,22.1537,0;4.2713,11.997,0;6.7112,11.098,0;-6.1198,20.6544,0;-7.4432,22.8927,0;-4.3464,12.2103,0;3.7501,10.5856,0;6.1921,9.6859,0;-7.4143,19.8877,0;-8.7389,22.1279,0;3.2305,9.1722,0;5.6705,8.2732,0;-8.7112,19.1223,0;-10.0345,21.3606,0;-3.8331,10.8015,0;-5.8285,12.4689,0;2.7094,7.7608,0;5.1514,6.8611,0;-10.0057,18.3556,0;-11.3302,20.5958,0;-6.2741,9.9049,0;-1.0376,.0273,0;-1.36,.5838,0;-16.9386,13.2781,0;-16.3332,13.0611,0;1.0376,.0273,0;-17.3121,15.3194,0;-.321,-.3833,0;-17.4715,13.909,0;1.3597,1.4149,0;-16.0051,15.886,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;-18.2089,18.4765,0;-17.209,18.4839,0;-17.7126,18.9802,0;-2.3738,4.1449,0;-1.4355,4.4906,0;-12.6478,12.7047,0;-12.4766,13.6899,0;-3.7567,7.8982,0;-2.8183,8.2439,0;-8.7069,12.0199,0;-8.5357,13.0051,0;2.6331,4.8486,0;1.6948,5.1943,0;-12.8566,17.7565,0;-12.3477,16.8957,0;-1.0898,3.5522,0;-2.0281,3.2065,0;-13.4619,13.8611,0;-13.6331,12.8759,0;-2.7195,5.0832,0;-1.7812,5.4289,0;-11.6626,12.5335,0;-11.4914,13.5187,0;-2.4726,7.3056,0;-3.411,6.9599,0;-9.5209,13.1763,0;-9.6921,12.1911,0;1.0033,3.3177,0;-14.0693,15.8778,0;2.2874,3.9103,0;-13.7174,17.2476,0;2.1898,6.3441,0;-11.3058,17.5895,0;-3.3133,9.3937,0;-7.3156,12.7251,0;2.0239,1.1399,0;-16.4007,17.2398,0;.9521,-1.8113,0;-19.1053,14.9044,0;2.7951,3.119,0;-14.5872,17.6046,0;.795,4.9216,0;-12.454,15.9615,0;
DuplicatesCHEMBL5186602_m2
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186602_m2.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186602_m2.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186602_m2.sdf