CompChem-Database: details for selected entry

CHEMBL5188475_s0_p0 (2530465)

FormulaC84H102N20O9
MW1535.86
InChIKeyHJLSLVBHFSCFFL-KTFGDGIVNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms215
Number_Heavy_Atoms113
Number_Rings8
Number_Bonds222
Rotat_Bonds55
Unbranched_Chain4
Chiral_Centers8
ONatoms29
HB_Donor17
HB_Acceptor9
OpenEye_HB_Donors26
OpenEye_HB_Acceptors13
Lipinski_HB_Donors21
Lipinski_HB_Acceptors29
Lipinski_Violations3
XLogP30
XLogP3.29
logP12.3737
PSA514.62
MR432.952
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-139.95922
PM7_Total_Energy_ev-18074.81898
PM7_Electronic_Energy_ev-341936.53399
PM7_Dipole_Debye5.42602
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.002
PM7_LUMO_Energy_ev-0.103
PM7_COSMO_Area_square_ang1272.95
PM7_COSMO_Volue_cubic_ang1967.77
PM7_Electron_Affinity_ev0.103
PM7_Ionization_Energy_ev9.002
PM7_Energy_Gap_ev8.899
PM7_Global_Hardness_ev4.4495
PM7_Global_Softness_ev0.2247443532981234
PM7_Chemical_Potential_ev-4.5525
PM7_Electronigativity_ev4.5525
PM7_Back_Donation_Energy_ev-1.112375
PM7_Electrophilicity_ev2.32894215642207
OPENEYE_Name(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3,3-diphenyl-propanoyl]amino]-3,3-diphenyl-propanoyl]amino]-3,3-diphenyl-propanoyl]amino]-3,3-diphenyl-propanoic acid
SMILESc1ccc(cc1)C(c2ccccc2)C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C(c3ccccc3)c4ccccc4)C(c5ccccc5)c6ccccc6)C(c7ccccc7)c8ccccc8)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)N
Canonical_SMILESNC(=N)NCCC[C@@H](C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)N)CCCNC(=N)N)CCCNC(=N)N
InChI1/C84H102N20O9/c85-61(45-25-49-94-81(86)87)73(105)98-62(46-26-50-95-82(88)89)74(106)99-63(47-27-51-96-83(90)91)75(107)100-64(48-28-52-97-84(92)93)76(108)101-69(65(53-29-9-1-10-30-53)54-31-11-2-12-32-54)77(109)102-70(66(55-33-13-3-14-34-55)56-35-15-4-16-36-56)78(110)103-71(67(57-37-17-5-18-38-57)58-39-19-6-20-40-58)79(111)104-72(80(112)113)68(59-41-21-7-22-42-59)60-43-23-8-24-44-60/h1-24,29-44,61-72H,25-28,45-52,85H2,(H,98,105)(H,99,106)(H,100,107)(H,101,108)(H,102,109)(H,103,110)(H,104,111)(H,112,113)(H4,86,87,94)(H4,88,89,95)(H4,90,91,96)(H4,92,93,97)/f/h86,88,90,92,94-104,112H,87,89,91,93H2
InChI_3D1S/C84H102N20O9/c85-61(45-25-49-94-81(86)87)73(105)98-62(46-26-50-95-82(88)89)74(106)99-63(47-27-51-96-83(90)91)75(107)100-64(48-28-52-97-84(92)93)76(108)101-69(65(53-29-9-1-10-30-53)54-31-11-2-12-32-54)77(109)102-70(66(55-33-13-3-14-34-55)56-35-15-4-16-36-56)78(110)103-71(67(57-37-17-5-18-38-57)58-39-19-6-20-40-58)79(111)104-72(80(112)113)68(59-41-21-7-22-42-59)60-43-23-8-24-44-60/h1-24,29-44,61-72H,25-28,45-52,85H2,(H,98,105)(H,99,106)(H,100,107)(H,101,108)(H,102,109)(H,103,110)(H,104,111)(H,112,113)(H4,86,87,94)(H4,88,89,95)(H4,90,91,96)(H4,92,93,97)/t61-,62-,63-,64-,69-,70-,71-,72-/m0/s1
AuxInfo1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,61,62,63,64,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,65,66,67,68,69,70,71,72,41,42,43,44,45,46,47,48,77,78,79,80,73,74,75,76,81,82,83,84,49,50,51,52,53,54,55,56,57,58,59,60,93,85,89,86,90,87,91,88,92,101,102,103,104,94,95,96,97,98,99,100,105,106,107,108,109,110,111,112,113/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)(29,30,31,32)(33,34,35,36)(37,38,39,40)(41,42,43,44)(53,54)(55,56)(57,58)(59,60)(86,87)(88,89)(90,91)(92,93)(112,113)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,61,62,63,64,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,65,66,67,68,69,70,71,72,41,42,43,44,45,46,47,48,77,78,79,80,73,74,75,76,81,82,83,84,49,50,51,52,53,54,55,56,57,58,59,60,93,85,89,86,90,87,91,88,92,101,102,103,104,94,95,96,97,98,99,100,105,106,107,108,109,110,111,113,112/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)(29,30,31,32)(33,34,35,36)(37,38,39,40)(41,42,43,44)(53,54)(55,56)(57,58)(59,60)/rA:215cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;d1;s1;d2;s2;d3;s3;d4;s4;d5;s5;d6;s6;d7;s7;d8;s8;s9;d10;s11;d12;s13;d14;s15;d16;s17;d18;s19;d20;s21;d22;s23;d24;d25s26;d27s28;d29s30;d31s32;d33s34;d35s36;d37s38;d39s40;;;;;;;;;;;;;;;;;s61;s62;s63;s64;s61;s62;s63;s64;s41s42;s43s44;s45s46;s47s48;s49s65;s50s66;s51s67;s52s68;s53s73;s54s74;s55s75;s56s76;w57;w58;w59;w60;s57;s58;s59;s60;s77;s49s78;s50s79;s51s80;s52s81;s53s82;s54s83;s55s84;s57s69;s58s70;s59s71;s60s72;d49;d50;d51;d52;d53;d54;d55;d56;s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s69;s70;s70;s71;s71;s72;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s83;s84;s85;s86;s87;s88;s89;s89;s90;s90;s91;s91;s92;s92;s93;s93;s94;s95;s96;s97;s98;s99;s100;s101;s102;s103;s104;s113;/rC:;0,6.7708,0;3.5,6.9048,0;7.2604,3.1444,0;9.1264,-.3556,0;5.366,-4.116,0;1.866,-5.982,0;-1.8944,-2.2217,0;-.8675,.4975,0;.8675,.4975,0;-.8675,6.2733,0;.8675,6.2733,0;4.3675,6.4073,0;2.6325,6.4073,0;6.7629,2.2769,0;6.7629,4.0119,0;8.6289,-1.2231,0;8.6289,.5119,0;4.4985,-3.6185,0;6.2335,-3.6185,0;.9985,-5.4845,0;2.7335,-5.4845,0;-1.3969,-1.3542,0;-1.3969,-3.0892,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.2681,0;.8675,5.2681,0;4.3675,5.4021,0;2.6325,5.4021,0;5.7577,2.2769,0;5.7577,4.0119,0;7.6237,-1.2231,0;7.6237,.5119,0;4.4985,-2.6133,0;6.2335,-2.6133,0;.9985,-4.4794,0;2.7335,-4.4794,0;-.3917,-1.3542,0;-.3917,-3.0892,0;0,2.0104,0;0,4.7604,0;3.5,4.8944,0;5.25,3.1444,0;7.116,-.3556,0;5.366,-2.1056,0;1.866,-3.9717,0;.116,-2.2217,0;-6.8301,6.1085,0;-4.4641,5.7424,0;-2.2321,4.8764,0;.134,4.5104,0;2,3.0104,0;3.5,1.1444,0;3.366,-.3556,0;.866,-1.2217,0;-10.3301,10.4386,0;-9.6603,3.7424,0;-5.7321,9.2066,0;-4.1962,1.0104,0;-8.3301,8.7065,0;-7.0622,4.2424,0;-3.7321,7.4745,0;-2.4641,3.0104,0;-7.8301,7.8405,0;-6.1962,4.7424,0;-3.2321,6.6085,0;-1.5981,3.5104,0;-8.8301,9.5726,0;-7.9282,3.7424,0;-4.2321,8.3405,0;-3.3301,2.5104,0;0,3.0104,0;3.5,3.1444,0;5.366,-.3556,0;1.866,-2.2217,0;-7.3301,6.9745,0;-5.3301,5.2424,0;-2.7321,5.7424,0;-.7321,4.0104,0;1,3.0104,0;3.5,2.1444,0;4.366,-.3556,0;1.866,-1.2217,0;-10.8301,9.5726,0;-9.6603,4.7424,0;-6.2321,8.3405,0;-3.3301,.5104,0;-10.8301,11.3046,0;-10.5263,3.2424,0;-6.2321,10.0726,0;-5.0622,.5104,0;-8.1962,6.4745,0;-5.8301,6.1085,0;-3.5981,5.2424,0;-1.2321,4.8764,0;1,4.0104,0;2.5,2.1444,0;4.366,.6444,0;2.866,-1.2216,0;-9.3301,10.4386,0;-8.7942,3.2424,0;-4.7321,9.2066,0;-4.1962,2.0104,0;-7.3301,5.2424,0;-4.4641,6.7424,0;-2.7321,4.0104,0;.134,5.5104,0;2.5,3.8764,0;2.634,.6444,0;2.866,.5104,0;.366,-.3556,0;.366,-2.0877,0;0,-.5,0;0,7.2708,0;3.5,7.4048,0;7.7604,3.1444,0;9.6264,-.3556,0;5.366,-4.616,0;1.866,-6.482,0;-2.3944,-2.2217,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,6.5239,0;1.3001,6.5239,0;4.8001,6.6579,0;2.1998,6.6579,0;7.0135,1.8442,0;7.0135,4.4445,0;8.8796,-1.6558,0;8.8796,.9445,0;4.0659,-3.8692,0;6.6662,-3.8692,0;.5659,-5.7352,0;3.1662,-5.7352,0;-1.6475,-.9215,0;-1.6475,-3.5218,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,5.0194,0;1.3012,5.0194,0;4.8012,5.1534,0;2.1987,5.1534,0;5.509,1.8431,0;5.509,4.4456,0;7.375,-1.6569,0;7.375,.9456,0;4.0648,-2.3646,0;6.6673,-2.3646,0;.5648,-4.2306,0;3.1673,-4.2306,0;-.143,-.9204,0;-.143,-3.5229,0;-8.7631,8.4565,0;-7.8971,8.9565,0;-7.3122,4.6755,0;-6.8122,3.8094,0;-4.1651,7.2245,0;-3.299,7.7245,0;-2.2141,2.5774,0;-2.7141,3.4434,0;-7.3971,8.0905,0;-8.2631,7.5905,0;-5.9462,4.3094,0;-6.4462,5.1755,0;-2.799,6.8585,0;-3.6651,6.3585,0;-1.3481,3.0774,0;-1.8481,3.9434,0;-9.2631,9.3226,0;-8.3971,9.8226,0;-8.1782,4.1755,0;-7.6782,3.3094,0;-4.6651,8.0905,0;-3.799,8.5905,0;-3.0801,2.0774,0;-3.5801,2.9434,0;-.5,3.0104,0;3,3.1444,0;5.366,.1444,0;2.366,-2.2217,0;-6.8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DuplicatesCHEMBL5188475_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188475_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188475_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188475_s0_p0.sdf