CompChem-Database: details for selected entry

CHEMBL5198165_s0_p7_t0 (2541078)

FormulaC53H92N21O17
MW1295.44
InChIKeyWWJIQNPAYVURKQ-PNCZCTBANA-Q
Entry_Date2023-09-01
Net_Charge3
Number_Atoms184
Number_Heavy_Atoms91
Number_Rings3
Number_Bonds186
Rotat_Bonds56
Unbranched_Chain6
Chiral_Centers13
ONatoms38
HB_Donor21
HB_Acceptor18
OpenEye_HB_Donors30
OpenEye_HB_Acceptors19
Lipinski_HB_Donors21
Lipinski_HB_Acceptors38
Lipinski_Violations3
XLogP30
XLogP-7.16
logP-2.5643
PSA647.17
MR322.932
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-272.746
PM7_Total_Energy_ev-16666.31506
PM7_Electronic_Energy_ev-278668.65044
PM7_Dipole_Debye25.88074
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-13.746
PM7_LUMO_Energy_ev-6.198
PM7_COSMO_Area_square_ang1045.77
PM7_COSMO_Volue_cubic_ang1573.41
PM7_Electron_Affinity_ev6.198
PM7_Ionization_Energy_ev13.746
PM7_Energy_Gap_ev7.548
PM7_Global_Hardness_ev3.774
PM7_Global_Softness_ev0.2649708532061473
PM7_Chemical_Potential_ev-9.972
PM7_Electronigativity_ev9.972
PM7_Back_Donation_Energy_ev-0.9435
PM7_Electrophilicity_ev13.174454689984103
OPENEYE_Name(2~{R})-4-[[(5~{S})-6-[[(1~{S})-1-[[(1~{S})-4-amino-1-[[(1~{R},2~{R})-1-[[(1~{S})-2-amino-1-methyl-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-4-oxo-butyl]carbamoyl]-5-azaniumyl-pentyl]amino]-5-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-2-azaniumylpropanoyl]amino]pentanoyl]amino]-6-oxo-hexyl]amino]-2-[6-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-amino-1~{H}-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-carbonyl]amino]hexanoylamino]-4-oxo-butanoate
SMILESc1[nH]c(c-2nc[n+](c2n1)C3C(C(C(O3)C(=O)NCCCCCC(=O)NC(C(=O)[O-])CC(=O)NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)C)C(C)O)CCC(=O)N)CCCC[NH3+])NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(C)[NH3+])O)O)N
Canonical_SMILES[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N)C)[C@H](O)C)CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=[NH2])N)CCCCNC(=O)C[C@H](C(=O)O)NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2N
InChI1/C53H89N21O17/c1-25(55)44(82)69-30(14-11-21-63-53(59)60)47(85)71-29(45(83)70-28(12-6-8-18-54)46(84)72-31(16-17-33(56)76)48(86)73-36(27(3)75)49(87)67-26(2)42(58)81)13-7-10-19-61-35(78)22-32(52(89)90)68-34(77)15-5-4-9-20-62-50(88)40-38(79)39(80)51(91-40)74-24-66-37-41(57)64-23-65-43(37)74/h23-32,36,38-40,51,75,79-80H,4-22,54-55H2,1-3H3,(H20,56,57,58,59,60,61,62,63,64,65,67,68,69,70,71,72,73,76,77,78,81,82,83,84,85,86,87,88,89,90)/p+3/fC53H92N21O17/h54-55,61-64,67-73H,56-60H2/q+3
InChI_3D1S/C53H91N21O17/c1-25(55)44(82)69-30(14-11-21-63-53(59)60)47(85)71-29(45(83)70-28(12-6-8-18-54)46(84)72-31(16-17-33(56)76)48(86)73-36(27(3)75)49(87)67-26(2)42(58)81)13-7-10-19-61-35(78)22-32(52(89)90)68-34(77)15-5-4-9-20-62-50(88)40-38(79)39(80)51(91-40)74-24-66-37-41(57)64-23-65-43(37)74/h23-32,36,38-40,51,63,75,79-80H,4-22,54-55,57,59-60H2,1-3H3,(H2,56,76)(H2,58,81)(H,61,78)(H,62,88)(H,64,65)(H,67,87)(H,68,77)(H,69,82)(H,70,83)(H,71,85)(H,72,84)(H,73,86)(H,89,90)/p+2/t25-,26-,27+,28-,29-,30-,31-,32+,36+,38-,39+,40-,51+/m0/s1
AuxInfo1/6/N:24,23,25,31,30,32,33,35,34,36,37,38,39,40,28,29,26,41,43,42,44,27,1,2,46,45,53,48,49,50,47,52,7,9,8,51,3,20,21,19,4,10,5,11,14,13,15,12,16,6,22,17,18,63,64,60,59,61,57,62,66,65,74,54,55,56,67,73,69,70,71,68,72,58,91,76,78,77,89,90,79,80,83,82,84,81,85,75,86,88,87/E:(59,60)(89,90)/F:m/E:m/rA:183cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+NNNNN+N+NNNNNNNNNNOOOOOOOOOOOOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;;;;;;;;;;s6;s19;s20;s21;;;;s7;s8;s9;s26;s28;s30;;;s31;s32;s33;;s32;s33;s37;s35;s34;s36;s37;s10s23;s11s24;s12s29;s13s38;s14s39;s15s40;s16;s17s27;s25s51;s1s4;d1s5;d2s3;d18;s2d5s22;s4;s7;s10;s18;s41;s46;s6s42;s8s43;s16s45;s13s47;s11s50;s14s48;s15s49;s12s51;s9s52;s18s44;d6;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;s19s22;s17;s20;s21;s53;s1;s2;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;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;s46;s47;s48;s49;s50;s51;s52;s53;s57;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;s89;s90;s91;s54;s57;s63;s64;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;.7435,-4.9334,0;-11.0692,-2.5745,0;-5.2753,-11.3911,0;-2.0863,-10.8488,0;-6.8484,-.79,0;-14.1715,-10.0816,0;-8.3915,-5.546,0;-9.5955,-6.4506,0;-9.931,-7.9187,0;-11.9336,-9.2307,0;-6.7962,-3.4353,0;-3.6816,-12.9595,0;-13.5796,-5.0171,0;1.0521,-3.9822,0;1.965,-4.3904,0;2.6343,-3.6455,0;2.1348,-2.7774,0;-8.1082,-1.4326,0;-15.4313,-10.7242,0;-5.2024,-5.0037,0;-10.3998,-3.3174,0;-4.3241,-11.6997,0;-1.7777,-9.8976,0;-9.7303,-4.0602,0;-1.469,-8.9465,0;-1.1604,-7.9953,0;-6.7419,-7.3765,0;-8.3372,-9.4872,0;-.8518,-7.0441,0;-5.7907,-7.6851,0;-7.386,-9.7958,0;-13.5274,-7.6623,0;-7.6931,-7.0678,0;-9.2884,-9.1785,0;-13.836,-8.6135,0;-4.8395,-7.9937,0;-.5432,-6.0929,0;-6.4348,-10.1044,0;-13.2188,-6.7111,0;-7.157,-1.7412,0;-14.4801,-11.0328,0;-9.0609,-4.8031,0;-8.6443,-6.7592,0;-10.2396,-8.8699,0;-12.8848,-8.9221,0;-7.1048,-4.3865,0;-3.373,-12.0083,0;-6.1536,-4.6951,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;-14.5576,-5.2254,0;1.8258,-1.8263,0;0,1,0;-10.7606,-1.6233,0;-5.8703,-.5817,0;-13.2709,-4.0659,0;-3.8883,-8.3023,0;-13.5289,-11.3414,0;-.2345,-5.1417,0;-5.4837,-10.413,0;-7.4656,-2.6924,0;-9.8038,-5.4725,0;-13.1934,-9.8733,0;-8.9529,-7.7104,0;-11.1908,-8.5613,0;-7.4134,-5.3377,0;-3.0643,-11.0571,0;-12.9101,-5.7599,0;1.413,-5.6763,0;-12.0473,-2.7828,0;-6.0182,-12.0605,0;-1.4168,-11.5917,0;-7.5178,-.0472,0;-14.8409,-9.3387,0;-8.7001,-6.4972,0;-10.3383,-7.12,0;-10.6004,-7.1759,0;-11.7253,-10.2088,0;-5.8181,-3.227,0;-3.0121,-13.7024,0;1.1523,-2.9869,0;-4.6596,-13.1678,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-6.4622,-5.6463,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.5628,-3.8795,0;1.7146,-4.8232,0;2.969,-4.017,0;2.5917,-2.5743,0;-7.9539,-.957,0;-8.2625,-1.9082,0;-8.5838,-1.2783,0;-15.277,-10.2486,0;-15.5856,-11.1998,0;-15.9069,-10.5699,0;-5.3567,-5.4793,0;-5.0481,-4.5281,0;-4.7268,-5.158,0;-10.7712,-3.6521,0;-10.0284,-2.9826,0;-4.4785,-12.1753,0;-4.1698,-11.2241,0;-1.3021,-10.052,0;-2.2533,-9.7433,0;-9.3589,-3.7255,0;-10.1018,-4.395,0;-.9934,-9.1008,0;-1.9446,-8.7921,0;-.6848,-8.1496,0;-1.636,-7.841,0;-6.5876,-6.9009,0;-6.8962,-7.8521,0;-8.1829,-9.0116,0;-8.4915,-9.9628,0;-.3762,-7.1984,0;-1.3274,-6.8898,0;-5.945,-8.1607,0;-5.6364,-7.2095,0;-7.5403,-10.2714,0;-7.2317,-9.3202,0;-14.003,-7.508,0;-13.0518,-7.8166,0;-7.5388,-6.5923,0;-7.8474,-7.5434,0;-9.1341,-8.7029,0;-9.4427,-9.6541,0;-13.9903,-9.0891,0;-14.3116,-8.4592,0;-4.9938,-8.4693,0;-4.6852,-7.5181,0;-.0676,-6.2472,0;-1.0188,-5.9386,0;-6.5891,-10.58,0;-6.2805,-9.6288,0;-13.6943,-6.5568,0;-12.7432,-6.8654,0;-6.6814,-1.8955,0;-14.6344,-11.5084,0;-8.6895,-4.4684,0;-8.49,-6.2836,0;-10.3939,-9.3455,0;-12.7305,-8.4465,0;-7.5804,-4.2322,0;-2.8974,-12.1626,0;-5.9993,-4.2195,0;-14.7119,-5.701,0;-.433,1.25,0;.433,1.25,0;-10.2716,-1.5192,0;-11.0953,-1.2519,0;-5.5356,-.9532,0;-5.716,-.1061,0;-13.6057,-3.6944,0;-12.7819,-3.9617,0;-4.0427,-8.7779,0;-3.734,-7.8267,0;-13.6832,-11.817,0;-13.3746,-10.8658,0;-.5693,-4.7703,0;-5.1122,-10.0783,0;-7.9546,-2.7966,0;-10.2794,-5.3182,0;-12.8587,-10.2447,0;-8.6182,-8.0818,0;-11.2949,-8.0723,0;-7.0787,-5.7091,0;-3.3991,-10.6857,0;-12.4211,-5.6558,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-6.1275,-6.0177,0;-1.3017,-.2592,0;-14.8924,-4.8539,0;-3.4128,-8.4566,0;-13.0533,-11.4957,0;
DuplicatesCHEMBL5198165_s0_p7_t0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198165_s0_p7_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198165_s0_p7_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198165_s0_p7_t0.sdf