CompChem-Database: details for selected entry

CHEMBL5192512_p0_t0 (2534899)

FormulaC45H73N11O18S
MW1088.2
InChIKeyFDIWSRBUBWSUJC-JDVNFPLTNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms148
Number_Heavy_Atoms75
Number_Rings7
Number_Bonds154
Rotat_Bonds33
Unbranched_Chain5
Chiral_Centers19
ONatoms29
HB_Donor14
HB_Acceptor12
OpenEye_HB_Donors20
OpenEye_HB_Acceptors25
Lipinski_HB_Donors14
Lipinski_HB_Acceptors29
Lipinski_Violations3
XLogP30
XLogP-6.65
logP-2.1458
PSA494.06
MR259.821
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-667.44788
PM7_Total_Energy_ev-14049.70037
PM7_Electronic_Energy_ev-226072.7812
PM7_Dipole_Debye16.18228
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.753
PM7_LUMO_Energy_ev-1.197
PM7_COSMO_Area_square_ang760.63
PM7_COSMO_Volue_cubic_ang1279.78
PM7_Electron_Affinity_ev1.197
PM7_Ionization_Energy_ev8.753
PM7_Energy_Gap_ev7.556
PM7_Global_Hardness_ev3.778
PM7_Global_Softness_ev0.2646903123345686
PM7_Chemical_Potential_ev-4.975
PM7_Electronigativity_ev4.975
PM7_Back_Donation_Energy_ev-0.9445
PM7_Electrophilicity_ev3.27562533086289
OPENEYE_Name~{N}-[2-[[(2~{S},3~{S},4~{R},5~{R})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-amino-6-(aminomethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-5-[(1~{R},2~{R},3~{S},5~{R},6~{S})-3,5-diamino-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-amino-6-(aminomethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-6-hydroxy-cyclohexoxy]-4-hydroxy-tetrahydrofuran-2-yl]methylsulfanyl]ethyl]-6-[4-[2-[(2-hydroxy-1,3-dioxo-4~{H}-isoquinolin-7-yl)oxy]ethoxymethyl]triazol-1-yl]hexanamide
SMILESc1cc(cc2c1CC(=O)N(C2=O)O)OCCOCc3cn(nn3)CCCCCC(=O)NCCSCC4C(C(C(O4)OC5C(C(CC(C5OC6C(C(C(C(O6)CN)O)O)N)N)N)O)O)OC7C(C(C(C(O7)CN)O)O)N
Canonical_SMILESNC[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](N)C[C@@H]([C@H]2O[C@H]2O[C@H](CN)[C@H]([C@@H]([C@H]2N)O)O)N)[C@@H]([C@H]([C@@H]1O)O)N
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)/f/h52H
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)/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:148cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8707,-.4993,0;;.8707,1.5185,0;-5.2931,-2.0011,0;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;-8.6786,-7.712,0;2.6039,-.5053,0;-15.0172,-17.9931,0;-14.0333,-17.8142,0;-15.6685,-17.2342,0;-16.3624,-12.9756,0;-7.6225,-12.7327,0;-13.6973,-16.8668,0;-15.3325,-16.2868,0;-17.0138,-12.2168,0;-6.7963,-12.1693,0;-14.3451,-16.0983,0;-16.6878,-11.2714,0;-5.8927,-12.5978,0;-11.0273,-13.3902,0;-11.0221,-14.3917,0;-15.7004,-11.0829,0;-5.8146,-13.5999,0;-11.9807,-13.0887,0;-15.375,-12.7871,0;-7.5443,-13.7349,0;-11.9722,-14.7084,0;-4.3257,-.5039,0;-8.2771,-6.7961,0;-14.201,-10.1807,0;-5.3969,-14.5086,0;-11.2782,-11.4858,0;-7.8757,-5.8802,0;-7.4743,-4.9643,0;-7.0728,-4.0484,0;-6.6714,-3.1325,0;-10.0739,-8.7382,0;-1.732,1.0038,0;-2.5966,.5012,0;-10.4753,-9.6541,0;-6.1069,-.603,0;-6.7757,-1.3486,0;-6.27,-2.2166,0;3.4848,1.0014,0;-14.0222,-19.5642,0;-16.5391,-16.7422,0;-17.8672,-13.8691,0;-8.344,-11.1384,0;-13.3441,-9.6651,0;-4.9793,-15.4172,0;-9.6725,-7.8223,0;2.6154,2.5125,0;4.3437,-.5122,0;-8.0861,-8.5176,0;-15.0391,-11.8398,0;-6.6399,-14.1736,0;-12.5673,-13.899,0;-12.1763,-17.7323,0;-18.5424,-11.3648,0;-5.7805,-10.7443,0;-16.7142,-9.5216,0;-4.1507,-12.765,0;-10.6466,-16.1009,0;4.3535,1.4968,0;-.8675,1.5063,0;-15.3538,-14.537,0;-12.8351,-15.2139,0;-9.2858,-13.5625,0;-3.4611,-.0014,0;-10.8767,-10.57,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;-4.92,-2.3339,0;2.923,-.8903,0;2.2806,-.8867,0;-15.4479,-18.2471,0;-14.8427,-18.4617,0;-13.5402,-17.8974,0;-15.9859,-17.6205,0;-16.1852,-13.4432,0;-8.1068,-12.8571,0;-13.3775,-16.4824,0;-15.8257,-16.205,0;-17.3301,-12.6041,0;-7.1462,-11.8121,0;-14.5209,-15.6303,0;-17.1815,-11.1925,0;-5.7597,-12.1158,0;-10.9267,-12.9004,0;-10.5251,-14.3364,0;-15.879,-10.6159,0;-5.3306,-13.4741,0;-12.4146,-12.8403,0;-14.8818,-12.8689,0;-7.6801,-14.2161,0;-11.7657,-15.1638,0;-4.5769,-.0716,0;-4.0744,-.9362,0;-8.7351,-6.5954,0;-7.8192,-6.9968,0;-13.9432,-10.6091,0;-14.4587,-9.7522,0;-5.8512,-14.7174,0;-4.9426,-14.2997,0;-10.8202,-11.6866,0;-11.7361,-11.2851,0;-8.3336,-5.6795,0;-7.4178,-6.0809,0;-7.9322,-4.7636,0;-7.0163,-5.165,0;-7.5308,-3.8477,0;-6.6149,-4.2491,0;-7.1294,-2.9318,0;-6.2135,-3.3333,0;-9.6159,-8.9389,0;-10.5318,-8.5375,0;-1.9833,1.436,0;-1.4808,.5715,0;-2.3453,.0689,0;-2.8479,.9335,0;-10.9333,-9.4534,0;-10.0174,-9.8548,0;-14.4537,-19.8169,0;-13.5877,-19.8114,0;-16.5437,-16.2422,0;-16.9698,-16.9962,0;-18.3032,-13.6244,0;-17.8611,-14.369,0;-8.0526,-10.7321,0;-8.8416,-11.0892,0;-12.9066,-9.9072,0;-13.3531,-9.1652,0;-5.2683,-15.8252,0;-4.4814,-15.4635,0;-9.9687,-7.4195,0;-11.7448,-17.4796,0;-18.9716,-11.6213,0;-5.988,-10.2894,0;-17.151,-9.2782,0;-3.8605,-12.3579,0;-10.17,-16.2522,0;4.3561,1.9968,0;
DuplicatesCHEMBL5192512_p0_t0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192512_p0_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192512_p0_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192512_p0_t0.sdf