CompChem-Database: details for selected entry

CHEMBL5191887_p7 (2534229)

FormulaC40H71N13O13
MW942.08
InChIKeyVMCQPFMKKBEXNY-PLOOUMNQNA-T
Entry_Date2023-09-01
Net_Charge6
Number_Atoms137
Number_Heavy_Atoms66
Number_Rings7
Number_Bonds143
Rotat_Bonds25
Unbranched_Chain5
Chiral_Centers19
ONatoms26
HB_Donor14
HB_Acceptor10
OpenEye_HB_Donors26
OpenEye_HB_Acceptors16
Lipinski_HB_Donors14
Lipinski_HB_Acceptors26
Lipinski_Violations3
XLogP30
XLogP-7
logP-9.5994
PSA432.26
MR234.748
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol1026.05644
PM7_Total_Energy_ev-12064.34452
PM7_Electronic_Energy_ev-170962.04157
PM7_Dipole_Debye107.00075
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-17.266
PM7_LUMO_Energy_ev0
PM7_COSMO_Area_square_ang819.22
PM7_COSMO_Volue_cubic_ang1099.85
PM7_Electron_Affinity_ev0.346
PM7_Ionization_Energy_ev-3.121
PM7_Energy_Gap_ev3.121
PM7_Global_Hardness_ev1.5605
PM7_Global_Softness_ev0.6408202499198975
PM7_Chemical_Potential_ev-4.578
PM7_Electronigativity_ev4.578
PM7_Back_Donation_Energy_ev-0.390125
PM7_Electrophilicity_ev6.715182313361102
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-(butylcarbamoylamino)phenyl]imidazol-1-yl]methyl]triazol-1-yl]methyl]-3-hydroxy-tetrahydrofuran-2-yl]oxy-4-hydroxy-cyclohexyl]ammonium
SMILESc1cc(cc(c1)NC(=O)NCCCC)c2cn(cn2)Cc3cn(nn3)CC4C(C(C(O4)OC5C(C(CC(C5OC6C(C(C(C(O6)C[NH3+])O)O)[NH3+])[NH3+])[NH3+])O)O)OC7C(C(C(C(O7)C[NH3+])O)O)[NH3+]
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](C[NH3+])[C@H]([C@@H]([C@H]1[NH3+])O)O)O)O[C@@H]1[C@@H](O)[C@H]([NH3+])C[C@@H]([C@H]1O[C@H]1O[C@H](C[NH3+])[C@H]([C@@H]([C@H]1[NH3+])O)O)[NH3+]
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)/p+6/fC40H71N13O13/h41-47,49H/q+6
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)/p+6/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:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+N+N+N+N+NNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s46;s47;s48;s49;s50;s51;/rC:-.4635,-3.4857,0;.1219,-2.6748,0;-1.4632,-3.3807,0;-1.2821,-1.6552,0;;1.6114,3.1807,0;1.6196,0,0;-.2824,-1.7601,0;-1.8776,-2.4649,0;.3065,-.9519,0;.8041,2.5907,0;-4.0248,-1.3687,0;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;-5.0646,3.0943,0;.8057,1.5907,0;1.8942,4.9414,0;4.0239,2.4409,0;-3.8013,9.2839,0;-4.6577,2.1808,0;-4.2509,1.2673,0;-3.844,.3538,0;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;-3.618,-2.2822,0;-3.4372,-.5596,0;-5.0194,-1.2643,0;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;-.2594,-3.9421,0;.6191,-2.727,0;-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;-4.6078,3.2978,0;-5.5213,2.8909,0;-5.268,3.5511,0;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;-5.1145,1.9774,0;-4.201,2.3843,0;-4.7076,1.0639,0;-3.7941,1.4708,0;-4.3008,.1504,0;-3.3873,.5573,0;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;-3.9118,-2.6868,0;-2.9399,-.6118,0;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;
DuplicatesCHEMBL5191887_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191887_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191887_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191887_p7.sdf