CompChem-Database: details for selected entry

CHEMBL5198165_s0_p0_t1 (2541077)

FormulaC53H92N21O17
MW1295.44
InChIKeyWWJIQNPAYVURKQ-PXQQUVGKNA-Q
Entry_Date2023-09-01
Net_Charge3
Number_Atoms184
Number_Heavy_Atoms91
Number_Rings3
Number_Bonds186
Rotat_Bonds55
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-7.7
logP-2.5643
PSA658.99
MR322.932
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-306.67195
PM7_Total_Energy_ev-16667.0329
PM7_Electronic_Energy_ev-293958.42887
PM7_Dipole_Debye14.01964
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-14.405
PM7_LUMO_Energy_ev-5.925
PM7_COSMO_Area_square_ang922.95
PM7_COSMO_Volue_cubic_ang1535.96
PM7_Electron_Affinity_ev5.925
PM7_Ionization_Energy_ev14.405
PM7_Energy_Gap_ev8.48
PM7_Global_Hardness_ev4.24
PM7_Global_Softness_ev0.2358490566037736
PM7_Chemical_Potential_ev-10.165
PM7_Electronigativity_ev10.165
PM7_Back_Donation_Energy_ev-1.06
PM7_Electrophilicity_ev12.184814268867925
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})-2-[[(2~{S})-2-azaniumylpropanoyl]amino]-5-(diaminomethyleneammonio)pentanoyl]amino]-6-oxo-hexyl]amino]-2-[6-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-amino-7~{H}-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-carbonyl]amino]hexanoylamino]-4-oxo-butanoate
SMILESc1nc2c(c(n1)N)[nH]c[n+]2C3C(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(CCC[NH+]=C(N)N)NC(=O)C(C)[NH3+])O)O
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)CCC[NH]=C(N)N)CCCCNC(=O)C[C@H](C(=O)O)NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c[nH]c2c1ncnc2N
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/h54-55,61-63,66-73H,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/h23-32,36,38-40,51,63,66,75,79-80H,4-22,54-55,59-60H2,1-3H3,(H2,56,76)(H2,58,81)(H,61,78)(H,62,88)(H,67,87)(H,68,77)(H,69,82)(H,70,83)(H,71,85)(H,72,84)(H,73,86)(H,89,90)(H2,57,64,65)/p+2/t25-,26-,27+,28-,29-,30-,31-,32+,36+,38-,39+,40-,51+/m0/s1
AuxInfo1/6/N:24,23,25,31,30,33,32,37,34,35,36,39,38,40,28,29,26,44,42,41,43,27,1,2,51,45,53,47,48,49,46,52,7,9,8,50,3,20,21,19,5,10,4,16,13,12,14,11,15,6,22,17,18,73,74,59,58,60,61,62,64,63,72,55,54,56,65,71,70,67,68,66,69,57,91,77,79,78,89,90,80,86,83,82,84,81,85,76,75,87,88/E:(59,60)(89,90)/F:m/E:m/rA:183cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNNNNNNNNNNNNN+N+N+O-OOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;;;;;;;;;;s6;s19;s20;s21;;;;s7;s8;s9;s26;s28;s30;;;s31;s32;;s33;s32;s33;s36;s34;s35;s36;s37;s10s23;s11s29;s12s39;s13s38;s14s40;s15;s16s24;s17s27;s25s50;d1s4;s1d5;s2s3;d2s4s22;s5;s7;s10;s18;s18;s6s41;s8s42;s15s45;s12s46;s13s47;s14s48;s11s50;s16s49;s9s52;d18s43;s44;s51;s17;d6;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;s19s22;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;s56;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s73;s73;s74;s74;s74;s89;s90;s91;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;.7435,-4.9334,0;-17.0695,-11.3471,0;-5.2753,-11.3911,0;-2.0863,-10.8488,0;-18.2114,-8.386,0;-14.0981,-8.6693,0;-13.1934,-9.8733,0;-11.7253,-10.2088,0;-10.4133,-12.2115,0;-16.2088,-7.074,0;-9.5624,-14.4493,0;-3.6816,-12.9595,0;-14.627,-13.8574,0;1.0521,-3.9822,0;1.965,-4.3904,0;2.6343,-3.6455,0;2.1348,-2.7774,0;-17.5942,-6.4836,0;-8.9199,-15.7091,0;-14.6403,-5.4803,0;-16.3267,-10.6776,0;-4.3241,-11.6997,0;-1.7777,-9.8976,0;-15.5838,-10.0082,0;-1.469,-8.9465,0;-1.1604,-7.9953,0;-8.8718,-11.1347,0;-12.2676,-7.0197,0;-.8518,-7.0441,0;-7.9206,-11.4433,0;-11.9817,-13.8052,0;-11.9589,-6.0686,0;-9.8229,-10.826,0;-12.5762,-7.9709,0;-11.0306,-14.1138,0;-.5432,-6.0929,0;-6.9694,-11.7519,0;-12.9329,-13.4966,0;-11.6503,-5.1174,0;-17.9028,-7.4348,0;-14.8409,-9.3387,0;-12.8848,-8.9221,0;-10.7741,-10.5174,0;-10.7219,-13.1627,0;-15.2576,-7.3826,0;-8.6112,-14.758,0;-3.373,-12.0083,0;-14.9489,-6.4314,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-18.0207,-11.0384,0;-19.1895,-8.5943,0;-15.5782,-13.5488,0;-14.4187,-14.8355,0;-.2345,-5.1417,0;-6.0182,-12.0605,0;-16.9516,-7.7434,0;-14.1715,-10.0816,0;-11.9336,-9.2307,0;-11.0827,-11.4686,0;-14.3064,-7.6912,0;-9.7707,-13.4713,0;-3.0643,-11.0571,0;-13.8841,-13.188,0;-11.3417,-4.1662,0;-8.3026,-13.8068,0;-4.6596,-13.1678,0;1.413,-5.6763,0;-16.8612,-12.3251,0;-5.4836,-10.413,0;-1.4168,-11.5917,0;-17.542,-9.1289,0;-13.1469,-8.9779,0;-12.524,-10.6162,0;-12.4682,-10.8782,0;-9.4352,-12.0032,0;-16.4171,-6.0959,0;-10.3053,-15.1188,0;-3.0121,-13.7024,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-13.9978,-6.7401,0;-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;-17.1186,-6.6379,0;-18.0698,-6.3293,0;-17.4399,-6.008,0;-9.3955,-15.5548,0;-8.4443,-15.8635,0;-9.0742,-16.1847,0;-14.1647,-5.6346,0;-15.1159,-5.3259,0;-14.486,-5.0047,0;-15.992,-11.0491,0;-16.6614,-10.3062,0;-4.4785,-12.1753,0;-4.1698,-11.2241,0;-1.3021,-10.052,0;-2.2532,-9.7433,0;-15.9185,-9.6368,0;-15.2491,-10.3796,0;-.9934,-9.1008,0;-1.9446,-8.7921,0;-.6848,-8.1496,0;-1.636,-7.841,0;-9.0261,-11.6103,0;-8.7174,-10.6591,0;-11.792,-7.1741,0;-12.7432,-6.8654,0;-.3762,-7.1984,0;-1.3274,-6.8898,0;-7.7663,-10.9677,0;-8.0749,-11.9189,0;-11.8274,-13.3296,0;-12.136,-14.2808,0;-12.4345,-5.9142,0;-11.4834,-6.2229,0;-9.9773,-11.3016,0;-9.6686,-10.3504,0;-12.1006,-8.1252,0;-13.0518,-7.8166,0;-10.555,-14.2682,0;-11.1849,-14.5894,0;-.0676,-6.2472,0;-1.0188,-5.9386,0;-6.8151,-11.2763,0;-7.1237,-12.2275,0;-12.7786,-13.021,0;-13.0872,-13.9722,0;-12.1259,-4.9631,0;-11.1747,-5.2717,0;-18.3784,-7.2805,0;-15.1757,-8.9673,0;-13.3604,-8.7678,0;-10.6198,-10.0418,0;-11.1975,-13.0083,0;-15.4119,-7.8582,0;-8.1356,-14.9123,0;-2.8974,-12.1626,0;-15.4245,-6.2771,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;-18.1249,-10.5494,0;-18.3922,-11.3732,0;-19.5242,-8.2229,0;-19.3438,-9.0699,0;-15.6823,-13.0598,0;-15.9496,-13.8835,0;-13.9431,-14.9898,0;-14.7901,-15.1702,0;-.5693,-4.7703,0;-5.914,-12.5496,0;-16.8475,-8.2325,0;-14.3258,-10.5572,0;-11.5622,-8.896,0;-11.5718,-11.5728,0;-13.935,-7.3565,0;-9.3993,-13.1366,0;-3.3991,-10.6857,0;-13.9883,-12.6989,0;-11.8173,-4.0119,0;-10.8661,-4.3205,0;-11.1874,-3.6906,0;-7.827,-13.9611,0;-8.7782,-13.6525,0;-8.1483,-13.3312,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-13.6263,-6.4053,0;
DuplicatesCHEMBL5198165_s0_p0_t1;CHEMBL5198165_s0_p7_t1
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198165_s0_p0_t1.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198165_s0_p0_t1.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198165_s0_p0_t1.sdf