CompChem-Database: details for selected entry

CHEMBL5191887_p0 (2534228)

FormulaC40H65N13O13
MW936.03
InChIKeyVMCQPFMKKBEXNY-JZOHUPIHNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms131
Number_Heavy_Atoms66
Number_Rings7
Number_Bonds137
Rotat_Bonds25
Unbranched_Chain5
Chiral_Centers19
ONatoms26
HB_Donor14
HB_Acceptor10
OpenEye_HB_Donors20
OpenEye_HB_Acceptors22
Lipinski_HB_Donors14
Lipinski_HB_Acceptors26
Lipinski_Violations3
XLogP30
XLogP-6.32
logP-1.0968
PSA422.54
MR227.202
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-450.566
PM7_Total_Energy_ev-12047.73094
PM7_Electronic_Energy_ev-176850.4045
PM7_Dipole_Debye12.79
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.81
PM7_LUMO_Energy_ev-0.346
PM7_COSMO_Area_square_ang738.12
PM7_COSMO_Volue_cubic_ang1107.01
PM7_Electron_Affinity_ev0.346
PM7_Ionization_Energy_ev8.81
PM7_Energy_Gap_ev8.464
PM7_Global_Hardness_ev4.232
PM7_Global_Softness_ev0.23629489603024575
PM7_Chemical_Potential_ev-4.578
PM7_Electronigativity_ev4.578
PM7_Back_Donation_Energy_ev-1.058
PM7_Electrophilicity_ev2.4761441398865784
OPENEYE_Name1-[3-[1-[[1-[[(2~{R},3~{S},4~{R},5~{S})-3-[(2~{R},3~{R},4~{R},5~{S},6~{S})-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]methyl]triazol-4-yl]methyl]imidazol-4-yl]phenyl]-3-butyl-urea
SMILESc1cc(cc(c1)NC(=O)NCCCC)c2cn(cn2)Cc3cn(nn3)CC4C(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_SMILESCCCCNC(=O)Nc1cccc(c1)c1ncn(c1)Cc1nnn(c1)C[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](CN)[C@H]([C@@H]([C@H]1N)O)O)O)O[C@@H]1[C@@H](O)[C@H](N)C[C@@H]([C@H]1O[C@H]1O[C@H](CN)[C@H]([C@@H]([C@H]1N)O)O)N
InChI1/C40H65N13O13/c1-2-3-7-47-40(60)49-18-6-4-5-17(8-18)22-14-52(16-48-22)12-19-13-53(51-50-19)15-25-35(65-38-27(46)32(58)30(56)24(11-42)62-38)33(59)39(63-25)66-36-28(54)20(43)9-21(44)34(36)64-37-26(45)31(57)29(55)23(10-41)61-37/h4-6,8,13-14,16,20-21,23-39,54-59H,2-3,7,9-12,15,41-46H2,1H3,(H2,47,49,60)/f/h47,49H
InChI_3D1S/C40H65N13O13/c1-2-3-7-47-40(60)49-18-6-4-5-17(8-18)22-14-52(16-48-22)12-19-13-53(51-50-19)15-25-35(65-38-27(46)32(58)30(56)24(11-42)62-38)33(59)39(63-25)66-36-28(54)20(43)9-21(44)34(36)64-37-26(45)31(57)29(55)23(10-41)61-37/h4-6,8,13-14,16,20-21,23-39,54-59H,2-3,7,9-12,15,41-46H2,1H3,(H2,47,49,60)/t20-,21+,23-,24+,25-,26-,27-,28+,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39+/m1/s1
AuxInfo1/1/N:33,38,39,1,2,3,40,4,13,36,37,34,6,5,35,7,8,9,11,14,15,10,27,28,29,16,17,18,23,24,20,21,26,19,25,22,30,31,32,12,50,51,46,47,48,49,53,41,52,42,43,44,45,58,61,62,59,60,63,54,55,56,57,64,66,65/F:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d3s4;d5s8;d6;;;s13;s13;;;s14;s15;s16;s17;s18s19;s20;s21;;s25;s23;s24;s25;s16;s17;s26;;s11;s29;s27;s28;s33;s38;s39;d7s10;s11;d42;s5s7s34;s6s35s43;s14;s15;s16;s17;s36;s37;s9s12;s12s40;d12;s27s30;s28s31;s29s32;s18;s20;s21;s23;s24;s26;s19s30;s22s32;s25s31;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s53;s58;s59;s60;s61;s62;s63;/rC:-.4635,-3.4857,0;.1219,-2.6748,0;-1.4632,-3.3807,0;-1.2821,-1.6552,0;;-.0049,3.1783,0;1.6196,0,0;-.2824,-1.7601,0;-1.8776,-2.4649,0;.3065,-.9519,0;.8041,2.5907,0;-3.2789,-1.447,0;-5.3599,10.4745,0;-4.3607,10.5142,0;-5.8303,9.5919,0;-5.8887,6.7523,0;3.0031,6.9514,0;-3.8263,9.6628,0;-5.2959,8.7405,0;-6.3592,5.8698,0;3.9322,6.5814,0;-4.2913,8.7716,0;-5.835,5.0181,0;4.7207,7.1965,0;-.4631,6.8513,0;-.6762,7.8299,0;-4.8303,5.0492,0;4.5787,8.1916,0;-1.3279,6.3493,0;-4.884,6.7834,0;2.8611,7.9465,0;-1.6726,7.932,0;-5.9009,2.3113,0;.8057,1.5907,0;-.2931,4.9381,0;-3.1703,4.4953,0;4.7884,9.1694,0;-5.494,1.3978,0;-5.0872,.4844,0;-4.6803,-.4291,0;1.3079,-.9519,0;1.6127,3.1817,0;1.3028,4.1341,0;.8072,.5907,0;.2982,4.1316,0;-4.7311,12.2245,0;-6.5727,8.9221,0;-7.552,7.2965,0;2.6462,5.2382,0;-2.2217,4.1788,0;4.9981,10.1472,0;-2.8721,-2.3605,0;-4.2735,-1.3426,0;-2.6913,-.638,0;-4.3497,5.932,0;3.6482,8.5717,0;-2.077,7.0124,0;-2.5304,10.8388,0;-7.6654,4.7053,0;5.2341,5.412,0;-5.632,4.039,0;6.3845,7.7392,0;-.6821,9.5799,0;-5.09,7.762,0;-2.6248,8.2373,0;1.199,7.3989,0;-.2594,-3.9421,0;.6191,-2.727,0;-1.7559,-3.7861,0;-1.4841,-1.1978,0;-.4756,.1543,0;-.48,3.0222,0;2.0953,.1539,0;-5.8356,10.6285,0;-5.2918,10.9698,0;-3.8976,10.7029,0;-6.2243,9.8998,0;-5.8177,7.2472,0;2.5034,6.9673,0;-3.4305,9.3573,0;-5.7595,8.5532,0;-6.7522,6.1788,0;3.6686,6.1566,0;-4.3609,8.2765,0;-6.2997,4.8336,0;4.9556,6.7551,0;-.2583,6.3952,0;-.1792,7.8842,0;-4.9029,4.5545,0;5.0784,8.1743,0;-1.6973,6.0124,0;-4.4204,6.9707,0;2.6237,8.3866,0;-1.5702,8.4215,0;-5.4441,2.5148,0;-6.3576,2.1079,0;-6.1043,2.7681,0;1.3057,1.5915,0;.3057,1.5899,0;.1101,5.2337,0;-.6963,4.6424,0;-3.012,4.9696,0;-3.3286,4.021,0;5.2773,9.0646,0;4.2995,9.2742,0;-5.9508,1.1944,0;-5.0373,1.6013,0;-4.6304,.6878,0;-5.5439,.2809,0;-4.2236,-.2257,0;-5.1371,-.6326,0;-5.2073,12.3772,0;-4.3609,12.5605,0;-6.4683,8.4331,0;-7.0484,9.0761,0;-7.9242,6.9626,0;-7.6549,7.7857,0;3.0192,4.9051,0;2.1714,5.0817,0;-1.8475,4.5104,0;-2.1216,3.6889,0;5.4739,10.3008,0;4.6271,10.4824,0;-3.1659,-2.7651,0;-4.5673,-1.7472,0;-2.0543,10.6862,0;-8.1402,4.8621,0;5.1307,4.9228,0;-5.1572,3.8821,0;6.7564,7.4051,0;-.2499,9.8313,0;
DuplicatesCHEMBL5191887_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191887_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191887_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191887_p0.sdf