CompChem-Database: details for selected entry

CHEMBL5187342_s0_p0 (2529246)

FormulaC84H102N20O9
MW1535.86
InChIKeyQYSHXPKALNIKQE-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
XLogP3.87
logP12.6841
PSA514.62
MR436.748
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-201.45112
PM7_Total_Energy_ev-18076.36858
PM7_Electronic_Energy_ev-352725.98536
PM7_Dipole_Debye10.84217
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.505
PM7_LUMO_Energy_ev-0.526
PM7_COSMO_Area_square_ang1186.82
PM7_COSMO_Volue_cubic_ang1978.39
PM7_Electron_Affinity_ev0.526
PM7_Ionization_Energy_ev8.505
PM7_Energy_Gap_ev7.979
PM7_Global_Hardness_ev3.9895
PM7_Global_Softness_ev0.25065797719012406
PM7_Chemical_Potential_ev-4.5155
PM7_Electronigativity_ev4.5155
PM7_Back_Donation_Energy_ev-0.997375
PM7_Electrophilicity_ev2.5554255232485272
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-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESc1ccc(cc1)c2ccc(cc2)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc3ccc(cc3)c4ccccc4)Cc5ccc(cc5)c6ccccc6)Cc7ccc(cc7)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(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)c1ccccc1)Cc1ccc(cc1)c1ccccc1)Cc1ccc(cc1)c1ccccc1)Cc1ccc(cc1)c1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)N)CCCNC(=N)N)CCCNC(=N)N
InChI1/C84H102N20O9/c85-65(25-13-45-94-81(86)87)73(105)98-66(26-14-46-95-82(88)89)74(106)99-67(27-15-47-96-83(90)91)75(107)100-68(28-16-48-97-84(92)93)76(108)101-69(49-53-29-37-61(38-30-53)57-17-5-1-6-18-57)77(109)102-70(50-54-31-39-62(40-32-54)58-19-7-2-8-20-58)78(110)103-71(51-55-33-41-63(42-34-55)59-21-9-3-10-22-59)79(111)104-72(80(112)113)52-56-35-43-64(44-36-56)60-23-11-4-12-24-60/h1-12,17-24,29-44,65-72H,13-16,25-28,45-52,85H2,(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/c85-65(25-13-45-94-81(86)87)73(105)98-66(26-14-46-95-82(88)89)74(106)99-67(27-15-47-96-83(90)91)75(107)100-68(28-16-48-97-84(92)93)76(108)101-69(49-53-29-37-61(38-30-53)57-17-5-1-6-18-57)77(109)102-70(50-54-31-39-62(40-32-54)58-19-7-2-8-20-58)78(110)103-71(51-55-33-41-63(42-34-55)59-21-9-3-10-22-59)79(111)104-72(80(112)113)52-56-35-43-64(44-36-56)60-23-11-4-12-24-60/h1-12,17-24,29-44,65-72H,13-16,25-28,45-52,85H2,(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)/t65-,66-,67-,68-,69-,70-,71-,72-/m0/s1
AuxInfo1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,65,68,67,66,13,14,15,16,17,18,19,20,69,72,71,70,29,30,31,32,33,34,35,36,21,22,23,24,25,26,27,28,73,76,75,74,61,62,63,64,45,46,47,48,37,38,39,40,41,42,43,44,79,82,81,80,77,78,83,84,51,54,53,52,49,50,55,56,57,60,59,58,93,85,89,88,92,87,91,86,90,101,104,103,102,96,98,97,95,94,99,100,107,110,109,108,105,106,111,112,113/E:(5,6)(7,8)(9,10)(11,12)(17,18)(19,20)(21,22)(23,24)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(86,87)(88,89)(90,91)(92,93)(112,113)/F:1,2,3,4,5,6,7,8,9,10,11,12,65,68,67,66,13,14,15,16,17,18,19,20,69,72,71,70,29,30,31,32,33,34,35,36,21,22,23,24,25,26,27,28,73,76,75,74,61,62,63,64,45,46,47,48,37,38,39,40,41,42,43,44,79,82,81,80,77,78,83,84,51,54,53,52,49,50,55,56,57,60,59,58,93,85,89,88,92,87,91,86,90,101,104,103,102,96,98,97,95,94,99,100,107,110,109,108,105,106,111,113,112/E:(5,6)(7,8)(9,10)(11,12)(17,18)(19,20)(21,22)(23,24)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/rA:215cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;;;;;;;;;d21;s22;d23;s24;d25;s26;d27;s28;d13s14;d15s16;d17s18;d19s20;s21d22s37;s23d24s38;s25d26s39;s27d28s40;s29d30;s31d32;s33d34;s35d36;;;;;;;;;;;;;s45;s46;s47;s48;;;;;s65;s66;s67;s68;s65;s66;s67;s68;s49s61;s50s62;s51s69;s52s70;s53s71;s54s72;s55s63;s56s64;w57;w58;w59;w60;s57;s58;s59;s60;s79;s49s78;s52s77;s51s82;s53s80;s54s81;s50s83;s55s84;s57s73;s58s74;s59s75;s60s76;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;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;s73;s74;s74;s75;s75;s76;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:;5.6174,15.5005,0;7.3122,2.6623,0;-7.0802,8.8171,0;-.8675,.4975,0;.8675,.4975,0;6.12,14.6359,0;4.6174,15.5034,0;6.4476,2.1598,0;7.3151,3.6624,0;-6.2156,9.3196,0;-7.0831,7.8171,0;-.8675,1.5027,0;.8675,1.5027,0;5.6174,13.7654,0;4.1148,14.6329,0;5.5771,2.6624,0;6.4446,4.165,0;-5.3451,8.817,0;-6.2126,7.3145,0;-.8675,3.5079,0;.8675,3.5079,0;4.6148,12.0288,0;3.1122,12.8963,0;3.8406,3.665,0;4.7081,5.1676,0;-3.6085,7.8144,0;-4.476,6.3119,0;-.8675,4.5131,0;.8675,4.5131,0;4.1122,11.1583,0;2.6096,12.0258,0;2.97,4.1676,0;3.8375,5.6702,0;-2.738,7.3118,0;-3.6055,5.8093,0;0,2.0104,0;4.6122,13.7595,0;5.5712,3.6675,0;-5.3391,7.8119,0;0,3.0104,0;4.1122,12.8934,0;4.7052,4.1675,0;-4.4731,7.3119,0;0,5.0208,0;3.107,11.1524,0;2.9641,5.1727,0;-2.7321,6.3067,0;0,8.7708,0;1.232,7.9048,0;-1.7321,10.5029,0;1.5,8.6368,0;1.634,10.1368,0;.134,12.0029,0;.366,6.6727,0;-.866,7.5387,0;-6.6962,11.6368,0;7,9.5029,0;.7679,15.6368,0;-3.7321,14.5029,0;0,6.7708,0;2.232,9.6368,0;2.0981,5.6727,0;-1.866,5.8067,0;-4.3301,12.0029,0;4.5,8.6368,0;1.634,13.1368,0;-2.866,12.0029,0;-3.4641,11.5029,0;3.5,8.6368,0;1.634,12.1368,0;-1.866,12.0029,0;-5.1962,12.5029,0;5.5,8.6368,0;1.634,14.1368,0;-2.866,13.0029,0;0,7.7708,0;1.732,8.7708,0;-2.5981,11.0029,0;2.5,8.6368,0;1.634,11.1368,0;-.866,12.0029,0;1.232,6.1727,0;-1.366,6.6727,0;-7.1962,10.7708,0;6.5,10.3689,0;-.0981,15.1368,0;-4.5981,14.0029,0;-7.1962,12.5029,0;8,9.5029,0;.7679,16.6368,0;-3.7321,15.5029,0;-3.0981,10.1368,0;.866,9.2708,0;1,7.7708,0;-.866,11.0029,0;2.5,9.6368,0;.634,11.1368,0;1.732,7.0387,0;-.5,6.1727,0;-5.6962,11.6368,0;6.5,8.6368,0;1.634,15.1368,0;-2.866,14.0029,0;-.866,9.2708,0;.232,7.9048,0;-1.7321,9.5029,0;1,9.5029,0;.7679,9.6368,0;.634,12.8689,0;.366,7.6727,0;.134,7.5387,0;-1.366,8.4048,0;0,-.5,0;5.8674,15.9335,0;7.7453,2.4123,0;-7.5132,9.0671,0;-1.3001,.2469,0;1.3001,.2469,0;6.62,14.6366,0;4.3681,15.9368,0;6.4484,1.6598,0;7.7485,3.9117,0;-6.2163,9.8196,0;-7.5165,7.5677,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.8687,13.3331,0;3.6148,14.6344,0;5.1448,2.4111,0;6.4461,4.6649,0;-4.9128,9.0683,0;-6.214,6.8145,0;-1.3001,3.2573,0;1.3001,3.2573,0;5.1148,12.0296,0;2.8629,13.3297,0;3.8413,3.165,0;5.1414,5.4169,0;-3.6092,8.3144,0;-4.9094,6.0625,0;-1.3012,4.7618,0;1.3012,4.7618,0;4.3635,10.726,0;2.1096,12.0273,0;2.5378,3.9163,0;3.839,6.1701,0;-2.3057,7.5631,0;-3.607,5.3093,0;-.5,6.7708,0;.5,6.7708,0;2.6651,9.3868,0;1.799,9.8868,0;1.8481,5.2397,0;2.3481,6.1057,0;-1.433,5.5567,0;-2.116,5.3737,0;-4.0801,12.4359,0;-4.5801,11.5698,0;4.5,9.1368,0;4.5,8.1368,0;1.134,13.1368,0;2.134,13.1368,0;-3.366,12.0029,0;-2.866,11.5029,0;-3.2141,11.9359,0;-3.7141,11.0698,0;3.5,8.1368,0;3.5,9.1368,0;2.134,12.1368,0;1.134,12.1368,0;-1.866,12.5029,0;-1.866,11.5029,0;-5.6292,12.7529,0;-4.9462,12.9359,0;5.5,9.1368,0;5.5,8.1368,0;1.134,14.1368,0;2.134,14.1368,0;-3.366,13.0029,0;-2.366,13.0029,0;-.5,7.7708,0;2.1651,8.5208,0;-2.3481,11.4359,0;2.5,8.1368,0;2.134,11.1368,0;-.866,12.5029,0;.982,5.7397,0;-1.799,6.9227,0;-7.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DuplicatesCHEMBL5187342_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187342_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187342_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187342_s0_p0.sdf