CompChem-Database: details for selected entry

CHEMBL5192512_p7_t0 (2534901)

FormulaC45H79N11O18S
MW1094.24
InChIKeyFDIWSRBUBWSUJC-SLLAMPJJNA-T
Entry_Date2023-09-01
Net_Charge6
Number_Atoms154
Number_Heavy_Atoms75
Number_Rings7
Number_Bonds160
Rotat_Bonds33
Unbranched_Chain5
Chiral_Centers19
ONatoms29
HB_Donor14
HB_Acceptor12
OpenEye_HB_Donors26
OpenEye_HB_Acceptors19
Lipinski_HB_Donors14
Lipinski_HB_Acceptors29
Lipinski_Violations3
XLogP30
XLogP-7.33
logP-10.6484
PSA503.78
MR267.367
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol715.87015
PM7_Total_Energy_ev-14070.64308
PM7_Electronic_Energy_ev-220342.99345
PM7_Dipole_Debye30.16111
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-19.453
PM7_LUMO_Energy_ev0
PM7_COSMO_Area_square_ang845.64
PM7_COSMO_Volue_cubic_ang1265.17
PM7_Electron_Affinity_ev9.133
PM7_Ionization_Energy_ev-7.592
PM7_Energy_Gap_ev7.592
PM7_Global_Hardness_ev3.796
PM7_Global_Softness_ev0.26343519494204426
PM7_Chemical_Potential_ev-11.563
PM7_Electronigativity_ev11.563
PM7_Back_Donation_Energy_ev-0.949
PM7_Electrophilicity_ev17.61103385142255
OPENEYE_Name[(1~{S},2~{R},3~{R},4~{S},5~{R})-5-azaniumyl-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-azaniumyl-6-(azaniumylmethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-3-[(2~{R},3~{R},4~{S},5~{S})-4-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-azaniumyl-6-(azaniumylmethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-5-[2-[6-[4-[2-[(2-hydroxy-1,3-dioxo-4~{H}-isoquinolin-7-yl)oxy]ethoxymethyl]triazol-1-yl]hexanoylamino]ethylsulfanylmethyl]tetrahydrofuran-2-yl]oxy-4-hydroxy-cyclohexyl]ammonium
SMILESc1cc(cc2c1CC(=O)N(C2=O)O)OCCOCc3cn(nn3)CCCCCC(=O)NCCSCC4C(C(C(O4)OC5C(C(CC(C5OC6C(C(C(C(O6)C[NH3+])O)O)[NH3+])[NH3+])[NH3+])O)O)OC7C(C(C(C(O7)C[NH3+])O)O)[NH3+]
Canonical_SMILES[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H](CSCCNC(=O)CCCCCn3nnc(c3)COCCOc3ccc4c(c3)C(=O)N(C(=O)C4)O)O[C@H]([C@@H]2O)O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@@H]([C@H]2O[C@H]2O[C@H](C[NH3+])[C@H]([C@@H]([C@H]2[NH3+])O)O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)[NH3+]
InChI1/C45H73N11O18S/c46-15-26-34(60)36(62)31(50)43(69-26)72-39-25(49)14-24(48)33(59)41(39)74-45-38(64)40(73-44-32(51)37(63)35(61)27(16-47)70-44)28(71-45)19-75-11-7-52-29(57)4-2-1-3-8-55-17-21(53-54-55)18-67-9-10-68-22-6-5-20-12-30(58)56(66)42(65)23(20)13-22/h5-6,13,17,24-28,31-41,43-45,59-64,66H,1-4,7-12,14-16,18-19,46-51H2,(H,52,57)/p+6/fC45H79N11O18S/h46-52H/q+6
InChI_3D1S/C45H73N11O18S/c46-15-26-34(60)36(62)31(50)43(69-26)72-39-25(49)14-24(48)33(59)41(39)74-45-38(64)40(73-44-32(51)37(63)35(61)27(16-47)70-44)28(71-45)19-75-11-7-52-29(57)4-2-1-3-8-55-17-21(53-54-55)18-67-9-10-68-22-6-5-20-12-30(58)56(66)42(65)23(20)13-22/h5-6,13,17,24-28,31-41,43-45,59-64,66H,1-4,7-12,14-16,18-19,46-51H2,(H,52,57)/p+6/t24-,25+,26-,27-,28-,31-,32-,33+,34-,35-,36-,37-,38-,39-,40-,41-,43-,44-,45+/m1/s1
AuxInfo1/1/N:39,38,40,34,1,2,42,41,44,43,45,12,3,13,35,36,4,33,37,6,8,7,5,14,15,27,28,29,11,10,16,17,18,23,24,20,21,26,19,25,22,9,30,31,32,54,55,50,51,52,53,56,46,47,48,49,59,58,63,66,67,64,65,68,57,69,74,70,60,61,62,71,73,72,75/F:m/rA:154cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+N+N+N+N+NOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;d4;s5;;;s6s10;;s13;s13;;;s14;s15;s16;s17;s18s19;s20;s21;;s25;s23;s24;s25;s16;s17;s26;s8;s11;s27;s28;s29;s34;s38;s39;s40;;;s43;s42;s8;d46;s4s41s47;s9s10;s14;s15;s16;s17;s35;s36;s11s42;d9;d10;d11;s27s30;s28s31;s29s32;s18;s20;s21;s23;s24;s26;s49;s7s43;s19s30;s22s32;s25s31;s33s44;s37s45;s1;s2;s3;s4;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s63;s64;s65;s66;s67;s68;s69;s50;s51;s52;s53;s54;s55;/rC:.8707,-.4993,0;;.8707,1.5185,0;-6.1054,-.6037,0;1.7414,1.0089,0;1.7371,0,0;0,1.0089,0;-5.1902,-1.0065,0;2.6125,1.5125,0;3.4805,-.0073,0;-12.7434,-.7195,0;2.6039,-.5053,0;-13.3436,9.7272,0;-14.2267,9.258,0;-12.4926,9.2019,0;-10.7749,6.0668,0;-18.7921,2.4701,0;-14.2593,8.2533,0;-12.5252,8.1972,0;-9.9239,5.5416,0;-19.4082,1.6824,0;-13.4086,7.7178,0;-9.9474,4.5418,0;-20.3993,1.8163,0;-15.7477,4.1302,0;-16.0567,5.0828,0;-10.831,4.0624,0;-20.778,2.7474,0;-14.7477,4.1324,0;-11.6584,5.5874,0;-19.1709,3.4012,0;-15.2475,5.6731,0;-4.3257,-.5039,0;-11.7488,-.8239,0;-11.9857,2.7475,0;-21.9572,4.0405,0;-14.9305,2.3919,0;-10.7543,-.9283,0;-9.7598,-1.0327,0;-8.7652,-1.1371,0;-7.7707,-1.2415,0;-14.1447,.2984,0;-1.732,1.0038,0;-2.5966,.5012,0;-15.1393,.4029,0;-5.2932,-2.0027,0;-6.2721,-2.2149,0;-6.7761,-1.3459,0;3.4848,1.0014,0;-14.7685,10.922,0;-11.5138,8.9974,0;-9.6124,7.3749,0;-17.6206,1.1701,0;-12.6456,1.9961,0;-22.631,4.7795,0;-13.1502,.194,0;2.6154,2.5125,0;4.3437,-.5122,0;-13.331,-1.5285,0;-11.6909,4.5828,0;-20.1658,3.5446,0;-14.4349,5.0826,0;-15.9712,8.6162,0;-8.2088,5.1939,0;-19.9435,.0162,0;-9.391,2.8826,0;-22.1098,1.4468,0;-16.9334,6.5974,0;4.3535,1.4968,0;-.8675,1.5063,0;-11.9736,6.5364,0;-14.5788,6.4167,0;-17.4593,3.7657,0;-3.4611,-.0014,0;-15.0349,1.3974,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;-6.21,-.1147,0;2.923,-.8903,0;2.2806,-.8867,0;-13.0103,10.0999,0;-13.652,10.1207,0;-14.7218,9.1876,0;-12.3074,9.6663,0;-11.0857,6.4585,0;-18.3685,2.7356,0;-14.4472,7.79,0;-12.0303,8.269,0;-9.7401,6.0065,0;-18.9664,1.4482,0;-13.099,7.3252,0;-9.4531,4.6165,0;-20.3797,1.3167,0;-15.6948,3.633,0;-16.5134,4.8793,0;-10.519,3.6716,0;-21.2009,2.4806,0;-14.2589,4.0275,0;-12.1532,5.5156,0;-19.1876,3.9009,0;-15.5826,6.0443,0;-4.5769,-.0716,0;-4.0744,-.9362,0;-11.801,-1.3211,0;-11.6966,-.3266,0;-11.6101,2.4176,0;-12.3614,3.0774,0;-21.5877,4.3774,0;-22.3266,3.7036,0;-15.4277,2.4441,0;-14.4332,2.3397,0;-10.8065,-1.4255,0;-10.7021,-.431,0;-9.812,-1.5299,0;-9.7075,-.5354,0;-8.8174,-1.6344,0;-8.713,-.6398,0;-7.8229,-1.7388,0;-7.7185,-.7442,0;-14.1969,-.1988,0;-14.0925,.7957,0;-1.9833,1.436,0;-1.4808,.5715,0;-2.3453,.0689,0;-2.8479,.9335,0;-15.6365,.4551,0;-15.1915,-.0944,0;-14.2931,11.0768,0;-15.244,10.7672,0;-11.616,8.508,0;-11.4115,9.4869,0;-9.2387,7.0427,0;-9.9862,7.707,0;-17.992,.8353,0;-17.2492,1.5048,0;-12.2699,1.6662,0;-13.0213,2.3261,0;-22.2615,5.1164,0;-23.0004,4.4426,0;-12.8564,.5986,0;-16.3056,8.2444,0;-7.8777,5.5686,0;-19.6077,-.3542,0;-8.901,2.7833,0;-22.2627,.9707,0;-17.4334,6.5968,0;4.3561,1.9968,0;-14.9233,11.3975,0;-11.0243,8.8952,0;-9.2803,7.7486,0;-17.2859,.7986,0;-12.9756,1.6204,0;-22.9679,5.1489,0;
DuplicatesCHEMBL5192512_p7_t0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192512_p7_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192512_p7_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192512_p7_t0.sdf