CompChem-Database: details for selected entry

CHEMBL5198853_p0 (2541800)

FormulaC42H60N12O13
MW941.01
InChIKeyXJRONMYMOHQDDJ-VQOIMOGQNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms127
Number_Heavy_Atoms67
Number_Rings8
Number_Bonds134
Rotat_Bonds22
Unbranched_Chain2
Chiral_Centers19
ONatoms25
HB_Donor13
HB_Acceptor10
OpenEye_HB_Donors19
OpenEye_HB_Acceptors22
Lipinski_HB_Donors13
Lipinski_HB_Acceptors25
Lipinski_Violations3
XLogP30
XLogP-5.87
logP-1.157
PSA410.51
MR229.491
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-408.33948
PM7_Total_Energy_ev-12038.96397
PM7_Electronic_Energy_ev-179721.7217
PM7_Dipole_Debye9.90684
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.666
PM7_LUMO_Energy_ev-0.38
PM7_COSMO_Area_square_ang690.6
PM7_COSMO_Volue_cubic_ang1110.72
PM7_Electron_Affinity_ev0.38
PM7_Ionization_Energy_ev8.666
PM7_Energy_Gap_ev8.286
PM7_Global_Hardness_ev4.143
PM7_Global_Softness_ev0.24137098720733768
PM7_Chemical_Potential_ev-4.523
PM7_Electronigativity_ev4.523
PM7_Back_Donation_Energy_ev-1.03575
PM7_Electrophilicity_ev2.46892698527637
OPENEYE_Name~{N}-[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]benzamide
SMILESc1ccc(cc1)C(=O)Nc2cccc(c2)c3cn(cn3)Cc4cn(nn4)CC5C(C(C(O5)OC6C(C(CC(C6OC7C(C(C(C(O7)CN)O)O)N)N)N)O)O)OC8C(C(C(C(O8)CN)O)O)N
Canonical_SMILESNC[C@@H]1O[C@H](O[C@@H]2[C@@H](Cn3nnc(c3)Cn3cnc(c3)c3cccc(c3)NC(=O)c3ccccc3)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/C42H60N12O13/c43-11-25-31(56)33(58)28(47)40(62-25)65-36-23(46)10-22(45)30(55)38(36)67-42-35(60)37(66-41-29(48)34(59)32(57)26(12-44)63-41)27(64-42)16-54-14-21(51-52-54)13-53-15-24(49-17-53)19-7-4-8-20(9-19)50-39(61)18-5-2-1-3-6-18/h1-9,14-15,17,22-23,25-38,40-42,55-60H,10-13,16,43-48H2,(H,50,61)/f/h50H
InChI_3D1S/C42H60N12O13/c43-11-25-31(56)33(58)28(47)40(62-25)65-36-23(46)10-22(45)30(55)38(36)67-42-35(60)37(66-41-29(48)34(59)32(57)26(12-44)63-41)27(64-42)16-54-14-21(51-52-54)13-53-15-24(49-17-53)19-7-4-8-20(9-19)50-39(61)18-5-2-1-3-6-18/h1-9,14-15,17,22-23,25-38,40-42,55-60H,10-13,16,43-48H2,(H,50,61)/t22-,23+,25-,26+,27-,28-,29-,30+,31-,32-,33-,34-,35-,36-,37-,38-,40-,41-,42+/m1/s1
AuxInfo1/1/N:1,2,3,4,6,7,5,8,9,19,41,42,39,11,10,40,12,14,13,15,17,20,21,16,33,34,35,22,23,24,29,30,26,27,32,25,31,28,18,36,37,38,52,53,48,49,50,51,43,54,44,45,46,47,59,62,63,60,61,64,55,56,57,58,65,67,66/E:(2,3)(5,6)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;;s5d9;d6s7;d8s9;d10s13;d11;s14;;s19;s19;;;s20;s21;s22;s23;s24s25;s26;s27;;s31;s29;s30;s31;s22;s23;s32;s17;s35;s33;s34;d12s16;s17;d44;s10s12s39;s11s40s45;s20;s21;s22;s23;s41;s42;s15s18;d18;s33s36;s34s37;s35s38;s24;s26;s27;s29;s30;s32;s25s36;s28s38;s31s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s39;s40;s40;s41;s41;s42;s42;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s59;s60;s61;s62;s63;s64;/rC:-6.4537,-2.8553,0;-5.8684,-2.0445,0;-6.0495,-3.77,0;-.4635,-3.4857,0;.1219,-2.6748,0;-4.8687,-2.1495,0;-5.0498,-3.875,0;-1.4632,-3.3807,0;-1.2821,-1.6552,0;;-.0049,3.1783,0;1.6196,0,0;-.2824,-1.7601,0;-4.4543,-3.0652,0;-1.8776,-2.4649,0;.3065,-.9519,0;.8041,2.5907,0;-3.4598,-3.1696,0;-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;.8057,1.5907,0;-.2931,4.9381,0;-3.1703,4.4953,0;4.7884,9.1694,0;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;-3.0529,-4.0831,0;-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;-5.4796,3.3046,0;6.3845,7.7392,0;-.6821,9.5799,0;-5.09,7.762,0;-2.6248,8.2373,0;1.199,7.3989,0;-6.951,-2.8031,0;-6.0725,-1.5881,0;-6.3439,-4.1741,0;-.2594,-3.9421,0;.6191,-2.727,0;-4.576,-1.744,0;-4.8477,-4.3323,0;-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;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;-5.2073,12.3772,0;-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;-3.0755,-1.9038,0;-2.0543,10.6862,0;-8.1402,4.8621,0;5.1307,4.9228,0;-5.8529,2.9719,0;6.7564,7.4051,0;-.2499,9.8313,0;
DuplicatesCHEMBL5198853_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198853_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198853_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198853_p0.sdf