CompChem-Database: details for selected entry

CHEMBL5198853_p7 (2541801)

FormulaC42H66N12O13
MW947.06
InChIKeyXJRONMYMOHQDDJ-SVQPEBONNA-T
Entry_Date2023-09-01
Net_Charge6
Number_Atoms133
Number_Heavy_Atoms67
Number_Rings8
Number_Bonds140
Rotat_Bonds22
Unbranched_Chain2
Chiral_Centers19
ONatoms25
HB_Donor13
HB_Acceptor10
OpenEye_HB_Donors25
OpenEye_HB_Acceptors16
Lipinski_HB_Donors13
Lipinski_HB_Acceptors25
Lipinski_Violations3
XLogP30
XLogP-6.55
logP-9.6596
PSA420.23
MR237.038
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol1035.64003
PM7_Total_Energy_ev-12056.51449
PM7_Electronic_Energy_ev-172157.17686
PM7_Dipole_Debye55.04431
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-18.651
PM7_LUMO_Energy_ev0
PM7_COSMO_Area_square_ang782.67
PM7_COSMO_Volue_cubic_ang1105.35
PM7_Electron_Affinity_ev0.38
PM7_Ionization_Energy_ev-5.388
PM7_Energy_Gap_ev5.388
PM7_Global_Hardness_ev2.694
PM7_Global_Softness_ev0.3711952487008166
PM7_Chemical_Potential_ev-4.523
PM7_Electronigativity_ev4.523
PM7_Back_Donation_Energy_ev-0.6735
PM7_Electrophilicity_ev3.796868782479584
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~{S},3~{R},4~{S},5~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-azaniumyl-6-(azaniumylmethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-5-[[4-[[4-(3-benzamidophenyl)imidazol-1-yl]methyl]triazol-1-yl]methyl]-3-hydroxy-tetrahydrofuran-2-yl]oxy-4-hydroxy-cyclohexyl]ammonium
SMILESc1ccc(cc1)C(=O)Nc2cccc(c2)c3cn(cn3)Cc4cn(nn4)CC5C(C(C(O5)OC6C(C(CC(C6OC7C(C(C(C(O7)C[NH3+])O)O)[NH3+])[NH3+])[NH3+])O)O)OC8C(C(C(C(O8)C[NH3+])O)O)[NH3+]
Canonical_SMILES[NH3+]C[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]([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/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)/p+6/fC42H66N12O13/h43-48,50H/q+6
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)/p+6/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:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+N+N+N+N+NOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s48;s49;s50;s51;s52;s53;/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;;1.6114,3.1807,0;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;5.7889,9.6559,0;4.7896,9.6926,0;6.262,8.7749,0;6.0247,4.4666,0;-1.8498,6.3385,0;4.2579,8.8396,0;5.7303,7.9218,0;6.4978,3.5856,0;-2.7778,5.9657,0;4.7255,7.9498,0;5.9763,2.7323,0;-3.5681,6.5783,0;1.6167,6.249,0;1.8268,7.2282,0;4.9715,2.7603,0;-3.4292,7.5739,0;2.4831,5.7497,0;5.0199,4.4946,0;-1.7108,7.334,0;2.8229,7.3334,0;.8057,1.5907,0;1.8942,4.9414,0;4.0239,2.4409,0;-3.8013,9.2839,0;1.3079,-.9519,0;-.0062,3.1792,0;.3008,4.1326,0;.8072,.5907,0;1.3054,4.1332,0;5.1548,11.4041,0;7.5649,7.6066,0;7.6863,5.0159,0;-1.4877,4.6263,0;3.0763,2.1215,0;-4.014,10.261,0;-2.8721,-2.3605,0;-3.0529,-4.0831,0;4.4882,3.6416,0;-2.4998,7.9568,0;3.2301,6.415,0;2.9584,10.0116,0;7.8076,2.425,0;-4.076,4.7922,0;5.6262,1.0177,0;-5.2335,7.116,0;1.8274,8.9782,0;5.3751,6.2082,0;3.7742,7.6416,0;-.047,6.7915,0;-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;2.0869,3.0261,0;2.0953,.1539,0;6.2642,9.8114,0;5.7193,10.1511,0;4.326,9.8798,0;6.655,9.0839,0;5.9521,4.9613,0;-1.3501,6.3559,0;3.863,8.5328,0;6.1944,7.7359,0;6.8899,3.8958,0;-2.5128,5.5416,0;4.7966,7.4549,0;6.4416,2.5491,0;-3.8016,6.1362,0;1.4133,5.7923,0;1.3296,7.281,0;5.0455,2.2658,0;-3.9288,7.555,0;2.8535,5.4138,0;4.5557,4.6805,0;-1.4748,7.7748,0;2.719,7.8225,0;1.3057,1.5915,0;.3057,1.5899,0;1.4901,5.2358,0;2.2983,4.647,0;3.8642,2.9147,0;4.1836,1.9671,0;-3.3128,9.3902,0;-4.2899,9.1775,0;5.6438,11.2997,0;4.6658,11.5084,0;7.2311,7.2343,0;7.8987,7.9789,0;7.8432,4.5411,0;7.5293,5.4906,0;-1.9769,4.5229,0;-.9985,4.7298,0;2.9166,2.5953,0;3.236,1.6477,0;-3.5254,10.3673,0;-4.1203,10.7495,0;-3.0755,-1.9038,0;2.4827,9.8575,0;8.2819,2.5833,0;-3.9712,4.3034,0;6.0004,.6861,0;-5.6045,6.7807,0;1.3944,9.2283,0;5.2592,11.8931,0;7.9372,7.2728,0;8.161,5.1728,0;-1.3842,4.1372,0;2.6025,1.9618,0;-4.5026,10.1546,0;
DuplicatesCHEMBL5198853_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198853_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198853_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198853_p7.sdf