CompChem-Database: details for selected entry

CHEMBL5188475_s0_p7 (2530466)

FormulaC84H106N20O9
MW1539.89
InChIKeyHJLSLVBHFSCFFL-VDSITNEFNA-R
Entry_Date2023-09-01
Net_Charge4
Number_Atoms220
Number_Heavy_Atoms113
Number_Rings8
Number_Bonds227
Rotat_Bonds55
Unbranched_Chain4
Chiral_Centers8
ONatoms29
HB_Donor17
HB_Acceptor9
OpenEye_HB_Donors30
OpenEye_HB_Acceptors9
Lipinski_HB_Donors20
Lipinski_HB_Acceptors29
Lipinski_Violations3
XLogP30
XLogP4
logP11.8134
PSA524.92
MR438.061
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol561.01806
PM7_Total_Energy_ev-18097.16579
PM7_Electronic_Energy_ev-360982.01814
PM7_Dipole_Debye117.0989
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-13.042
PM7_LUMO_Energy_ev-8.848
PM7_COSMO_Area_square_ang1239.55
PM7_COSMO_Volue_cubic_ang1976.77
PM7_Electron_Affinity_ev8.848
PM7_Ionization_Energy_ev13.042
PM7_Energy_Gap_ev4.194
PM7_Global_Hardness_ev2.097
PM7_Global_Softness_ev0.47687172150691465
PM7_Chemical_Potential_ev-10.945
PM7_Electronigativity_ev10.945
PM7_Back_Donation_Energy_ev-0.52425
PM7_Electrophilicity_ev28.562953028135432
OPENEYE_Name(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3,3-diphenyl-propanoyl]amino]-3,3-diphenyl-propanoyl]amino]-3,3-diphenyl-propanoyl]amino]-3,3-diphenyl-propanoate
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(=[NH2+])N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCNC(=[NH2+])N)[NH3+]
Canonical_SMILESNC(=[NH2])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(=[NH2])N)[NH3+])CCCNC(=[NH2])N)CCCNC(=[NH2])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)/p+4/fC84H106N20O9/h85,94-104H,86-93H2/q+4
InChI_3D1S/C84H106N20O9/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/h1-24,29-44,61-72,94-97H,25-28,45-52,85-93H2,(H,98,105)(H,99,106)(H,100,107)(H,101,108)(H,102,109)(H,103,110)(H,104,111)(H,112,113)/p+1/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:m/E:m/rA:219cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+NNNNN+NNNNNNNNNNNOOOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;d57;d58;d59;d60;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;s85;s86;s87;s88;s93;/rC:;-3.0104,3.7604,0;3.1444,7.2604,0;.134,11.0208,0;-3.366,12.8868,0;-7.1264,9.1264,0;-8.9925,5.6264,0;-5.232,2.616,0;-.8675,.4975,0;.8675,.4975,0;-2.5129,4.6279,0;-2.5129,2.8929,0;2.6469,8.1279,0;2.6469,6.3929,0;-.7335,10.5233,0;1.0015,10.5233,0;-4.2335,12.3893,0;-2.4985,12.3893,0;-6.6289,8.2589,0;-6.6289,9.9939,0;-8.495,4.7589,0;-8.495,6.4939,0;-4.3645,3.1135,0;-6.0995,3.1135,0;-.8675,1.5027,0;.8675,1.5027,0;-1.5077,4.6279,0;-1.5077,2.8929,0;1.6417,8.1279,0;1.6417,6.3929,0;-.7335,9.5181,0;1.0015,9.5181,0;-4.2335,11.3841,0;-2.4985,11.3841,0;-5.6237,8.2589,0;-5.6237,9.9939,0;-7.4898,4.7589,0;-7.4898,6.4939,0;-4.3646,4.1187,0;-6.0996,4.1187,0;0,2.0104,0;-1,3.7604,0;1.134,7.2604,0;.134,9.0104,0;-3.366,10.8764,0;-5.116,9.1264,0;-6.9821,5.6264,0;-5.2321,4.6264,0;9,4.7604,0;6.5,3.8944,0;4,3.0283,0;1.5,3.8944,0;0,5.7604,0;-1.866,7.2604,0;-3.366,7.1264,0;-3.2321,5.6264,0;9.134,9.2604,0;8.366,-.6056,0;5.866,7.5283,0;3.366,-.6056,0;10,6.7604,0;7.5,1.8944,0;5,5.0283,0;2.5,1.8944,0;10,5.7604,0;7.5,2.8944,0;5,4.0283,0;2.5,2.8944,0;10,7.7604,0;7.5,.8944,0;5,6.0283,0;2.5,.8944,0;0,3.7604,0;.134,7.2604,0;-3.366,9.1264,0;-5.2321,5.6264,0;10,4.7604,0;7.5,3.8944,0;5,3.0283,0;2.5,3.8944,0;0,4.7604,0;-.866,7.2604,0;-3.366,8.1264,0;-4.2321,5.6264,0;8.2679,8.7604,0;8.366,-1.6056,0;6.732,7.0283,0;4.232,-.1056,0;9.134,10.2604,0;9.232,-.1056,0;5.866,8.5283,0;3.366,-1.6056,0;10,3.7604,0;8.5,3.8944,0;6,3.0283,0;3.5,3.8944,0;1,4.7604,0;-.866,6.2604,0;-2.366,8.1264,0;-4.2321,6.6264,0;10,8.7604,0;7.5,-.1056,0;5,7.0283,0;2.5,-.1056,0;8.5,5.6264,0;6,4.7604,0;3.5,2.1623,0;1,3.0283,0;.866,6.2604,0;-2.366,6.3944,0;-2.5,6.6264,0;-2.7321,6.4925,0;-2.7321,4.7604,0;0,-.5,0;-3.5104,3.7604,0;3.6444,7.2604,0;.134,11.5208,0;-3.366,13.3868,0;-7.6264,9.1264,0;-9.4925,5.6264,0;-5.232,2.116,0;-1.3001,.2469,0;1.3001,.2469,0;-2.7635,5.0605,0;-2.7635,2.4603,0;2.8975,8.5605,0;2.8975,5.9603,0;-1.1662,10.7739,0;1.4341,10.7739,0;-4.6662,12.64,0;-2.0659,12.64,0;-6.8796,7.8263,0;-6.8796,10.4266,0;-8.7456,4.3263,0;-8.7456,6.9266,0;-3.9319,2.8629,0;-6.5322,2.8629,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.259,5.0616,0;-1.259,2.4592,0;1.393,8.5616,0;1.393,5.9592,0;-1.1673,9.2694,0;1.4352,9.2694,0;-4.6673,11.1354,0;-2.0648,11.1354,0;-5.375,7.8252,0;-5.375,10.4277,0;-7.241,4.3252,0;-7.241,6.9277,0;-3.9308,4.3674,0;-6.5333,4.3674,0;10.5,6.7604,0;9.5,6.7604,0;8,1.8944,0;7,1.8944,0;5.5,5.0283,0;4.5,5.0283,0;3,1.8944,0;2,1.8944,0;10.5,5.7604,0;9.5,5.7604,0;8,2.8944,0;7,2.8944,0;5.5,4.0283,0;4.5,4.0283,0;3,2.8944,0;2,2.8944,0;9.5,7.7604,0;10.5,7.7604,0;8,.8944,0;7,.8944,0;4.5,6.0283,0;5.5,6.0283,0;2,.8944,0;3,.8944,0;.5,3.7604,0;.134,6.7604,0;-2.866,9.1264,0;-5.2321,6.1264,0;10.5,4.7604,0;7.5,4.3944,0;5,2.5283,0;2.5,4.3944,0;-.5,4.7604,0;-.866,7.7604,0;-3.866,8.1264,0;-4.2321,5.1264,0;7.8349,9.0104,0;8.799,-1.8556,0;6.732,6.5283,0;4.6651,-.3556,0;8.701,10.5104,0;9.567,10.5104,0;9.6651,-.3556,0;9.232,.3944,0;5.433,8.7783,0;6.299,8.7783,0;3.799,-1.8556,0;2.933,-1.8556,0;10.5,3.7604,0;9.5,3.7604,0;8.75,3.4614,0;6.25,2.5953,0;3.75,4.3274,0;1.25,5.1934,0;-1.299,6.0104,0;-2.116,8.5594,0;-4.6651,6.8764,0;10.433,9.0104,0;7.067,-.3556,0;4.567,7.2783,0;2.067,-.3556,0;8.2679,8.2604,0;7.933,-1.8556,0;7.1651,7.2783,0;4.232,.3944,0;10,3.2604,0;
DuplicatesCHEMBL5188475_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188475_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188475_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188475_s0_p7.sdf