CompChem-Database: details for selected entry

CHEMBL5192512_p0_t1 (2534900)

FormulaC45H77N11O18S
MW1092.23
InChIKeyHUCVRANLOOQFHJ-JAEULWFQNA-S
Entry_Date2023-09-01
Net_Charge4
Number_Atoms154
Number_Heavy_Atoms75
Number_Rings7
Number_Bonds160
Rotat_Bonds34
Unbranched_Chain5
Chiral_Centers19
ONatoms29
HB_Donor15
HB_Acceptor12
OpenEye_HB_Donors25
OpenEye_HB_Acceptors19
Lipinski_HB_Donors13
Lipinski_HB_Acceptors29
Lipinski_Violations3
XLogP30
XLogP-7.14
logP-10.2426
PSA508.63
MR267.912
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol149.15172
PM7_Total_Energy_ev-14067.8172
PM7_Electronic_Energy_ev-232762.61029
PM7_Dipole_Debye32.98856
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-13.993
PM7_LUMO_Energy_ev-9.133
PM7_COSMO_Area_square_ang787.27
PM7_COSMO_Volue_cubic_ang1226.94
PM7_Electron_Affinity_ev9.133
PM7_Ionization_Energy_ev13.993
PM7_Energy_Gap_ev4.86
PM7_Global_Hardness_ev2.43
PM7_Global_Softness_ev0.411522633744856
PM7_Chemical_Potential_ev-11.563
PM7_Electronigativity_ev11.563
PM7_Back_Donation_Energy_ev-0.6075
PM7_Electrophilicity_ev27.510898971193416
OPENEYE_Name7-[2-[[1-[6-[2-[[(2~{S},3~{S},4~{R},5~{R})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-azaniumyl-6-(azaniumylmethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-5-[(1~{R},2~{R},3~{S},5~{R},6~{S})-3,5-bis(azaniumyl)-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-azaniumyl-6-(azaniumylmethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-6-hydroxy-cyclohexoxy]-4-hydroxy-tetrahydrofuran-2-yl]methylsulfanyl]ethylamino]-6-oxo-hexyl]triazol-4-yl]methoxy]ethoxy]-2-oxido-3-oxo-isoquinolin-1-olate
SMILESc1c(nnn1CCCCCC(=O)NCCSCC2C(C(C(O2)OC3C(C(CC(C3OC4C(C(C(C(O4)C[NH3+])O)O)[NH3+])[NH3+])[NH3+])O)O)OC5C(C(C(C(O5)C[NH3+])O)O)[NH3+])COCCOc6ccc7cc(=O)n(c(c7c6)[O-])[O-]
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/C45H72N11O18S/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/h5-6,12-13,17,24-28,31-41,43-45,59-65H,1-4,7-11,14-16,18-19,46-51H2,(H,52,57)/q-1/p+5/fC45H77N11O18S/h65h,46-52H/q+4
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/h5-6,12-13,17,24-28,31-41,43-45,59-66H,1-4,7-11,14-16,18-19,46-51H2,(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:39,38,40,34,3,4,42,41,44,43,45,5,6,13,35,36,1,33,37,7,2,9,8,14,15,27,28,29,12,11,16,17,18,23,24,20,21,26,19,25,22,10,30,31,32,55,56,51,52,53,54,50,46,47,48,49,60,59,64,67,68,65,66,69,57,58,74,70,61,62,63,71,73,72,75/F:m/CRV:66-1/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+N+N+N+N+O-O-OOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s3d5;s6s7;s4d6;d8;s5;;;s13;s13;;;s14;s15;s16;s17;s18s19;s20;s21;;s25;s23;s24;s25;s16;s17;s26;s2;s12;s27;s28;s29;s34;s38;s39;s40;;;s43;s42;s2;d46;s1s41s47;s10s11;s12s42;s14;s15;s16;s17;s35;s36;s10;s49;d11;d12;s27s30;s28s31;s29s32;s18;s20;s21;s23;s24;s26;s9s43;s19s30;s22s32;s25s31;s33s44;s37s45;s1;s3;s4;s5;s6;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;s51;s51;s51;s52;s52;s52;s53;s53;s53;s54;s54;s54;s55;s55;s55;s56;s56;s56;s64;s65;s66;s67;s68;s69;/rC:-6.1054,-.6037,0;-5.1902,-1.0065,0;.8707,-.4993,0;;2.6039,-.5053,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6125,1.5125,0;3.4805,-.0073,0;-12.7434,-.7195,0;-24.4636,2.1985,0;-23.9944,1.3154,0;-23.9383,3.0495,0;-20.0914,5.0036,0;-17.5189,-1.7829,0;-22.9898,1.2829,0;-22.9336,3.017,0;-19.5662,5.8546,0;-16.7312,-2.399,0;-22.4543,2.1335,0;-18.5664,5.8311,0;-16.8652,-3.39,0;-18.8666,-.2055,0;-19.8193,-.5146,0;-18.087,4.9475,0;-17.7963,-3.7688,0;-18.8688,.7944,0;-19.612,4.1201,0;-18.45,-2.1617,0;-20.4095,.2946,0;-4.3257,-.5039,0;-11.7488,-.8239,0;-16.7721,3.7928,0;-19.0894,-4.9479,0;-17.1283,.6117,0;-10.7543,-.9283,0;-9.7597,-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;-13.1502,.194,0;-25.6584,.7736,0;-23.5805,4.7625,0;-21.3995,6.1661,0;-16.7761,-1.1135,0;-16.0208,3.1329,0;-19.8283,-5.6217,0;2.6154,2.5125,0;4.3535,1.4968,0;4.3437,-.5122,0;-13.331,-1.5285,0;-18.6074,4.0876,0;-18.5934,-3.1565,0;-19.819,1.1073,0;-23.3526,-.4291,0;-19.2185,7.5697,0;-15.0651,-2.9343,0;-16.9073,6.3875,0;-16.4956,-5.1006,0;-21.3338,-1.3913,0;-.8675,1.5063,0;-21.2728,3.5685,0;-21.1531,.9633,0;-18.6583,-1.1836,0;-3.4611,-.0014,0;-16.1338,.5073,0;-6.21,-.1147,0;.8712,-.9993,0;-.4326,-.2506,0;2.6011,-1.0053,0;.8707,2.0185,0;-24.8363,2.5318,0;-24.8571,1.8901,0;-23.9241,.8204,0;-24.4027,3.2347,0;-20.4831,4.6928,0;-17.7845,-1.3593,0;-22.5264,1.0949,0;-23.0054,3.5118,0;-20.0312,6.0384,0;-16.4971,-1.9572,0;-22.0616,2.4431,0;-18.6412,6.3254,0;-16.3656,-3.3704,0;-18.3694,-.1526,0;-19.6157,-.9713,0;-17.6963,5.2595,0;-17.5295,-4.1917,0;-18.7639,1.2833,0;-19.5402,3.6253,0;-18.9498,-2.1783,0;-20.7807,-.0405,0;-4.5769,-.0716,0;-4.0744,-.9362,0;-11.6966,-.3266,0;-11.801,-1.3211,0;-17.1021,3.4171,0;-16.4422,4.1685,0;-19.4263,-4.5785,0;-18.7525,-5.3174,0;-17.1805,.1144,0;-17.0761,1.1089,0;-10.8065,-1.4255,0;-10.7021,-.431,0;-9.812,-1.53,0;-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;-15.0871,.9001,0;-15.1915,-.0944,0;-12.8564,.5986,0;-25.8132,1.249,0;-25.5036,.2981,0;-26.1339,.6188,0;-23.091,4.6603,0;-24.0699,4.8647,0;-23.4782,5.2519,0;-21.0674,6.5398,0;-21.7317,5.7923,0;-21.7733,6.4982,0;-16.4413,-1.4849,0;-17.1108,-.742,0;-16.4046,-.7787,0;-15.6908,3.5086,0;-15.6451,2.803,0;-16.3507,2.7572,0;-20.1652,-5.2523,0;-19.4914,-5.9912,0;-20.1978,-5.9586,0;-22.9808,-.7634,0;-19.5932,7.9008,0;-14.6946,-2.5985,0;-16.8079,6.8775,0;-16.0196,-5.2535,0;-21.3332,-1.8913,0;
DuplicatesCHEMBL5192512_p0_t1;CHEMBL5192512_p7_t1
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192512_p0_t1.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192512_p0_t1.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192512_p0_t1.sdf