CompChem-Database: details for selected entry

CHEMBL5190032_s0_p0 (2532199)

FormulaC76H94N20O9
MW1431.71
InChIKeyMPZAPWIPIGEYCW-JXIYFGPONA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms199
Number_Heavy_Atoms105
Number_Rings8
Number_Bonds206
Rotat_Bonds51
Unbranched_Chain4
Chiral_Centers8
ONatoms29
HB_Donor17
HB_Acceptor9
OpenEye_HB_Donors26
OpenEye_HB_Acceptors13
Lipinski_HB_Donors21
Lipinski_HB_Acceptors29
Lipinski_Violations3
XLogP30
XLogP0.63
logP10.6289
PSA514.62
MR405.028
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-211.6912
PM7_Total_Energy_ev-16986.0665
PM7_Electronic_Energy_ev-314022.65949
PM7_Dipole_Debye5.59242
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.674
PM7_LUMO_Energy_ev-0.938
PM7_COSMO_Area_square_ang1113.45
PM7_COSMO_Volue_cubic_ang1796.58
PM7_Electron_Affinity_ev0.938
PM7_Ionization_Energy_ev8.674
PM7_Energy_Gap_ev7.736
PM7_Global_Hardness_ev3.868
PM7_Global_Softness_ev0.25853154084798347
PM7_Chemical_Potential_ev-4.806
PM7_Electronigativity_ev4.806
PM7_Back_Donation_Energy_ev-0.967
PM7_Electrophilicity_ev2.9857337125129266
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-(2-naphthyl)propanoyl]amino]-3-(2-naphthyl)propanoyl]amino]-3-(2-naphthyl)propanoyl]amino]-3-(2-naphthyl)propanoic acid
SMILESc1ccc2cc(ccc2c1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc3ccc4ccccc4c3)Cc5ccc6ccccc6c5)Cc7ccc8ccccc8c7)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)Cc1ccc2c(c1)cccc2)Cc1ccc2c(c1)cccc2)Cc1ccc2c(c1)cccc2)Cc1ccc2c(c1)cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)N)CCCNC(=N)N)CCCNC(=N)N
InChI1/C76H94N20O9/c77-57(21-9-33-86-73(78)79)65(97)90-58(22-10-34-87-74(80)81)66(98)91-59(23-11-35-88-75(82)83)67(99)92-60(24-12-36-89-76(84)85)68(100)93-61(41-45-25-29-49-13-1-5-17-53(49)37-45)69(101)94-62(42-46-26-30-50-14-2-6-18-54(50)38-46)70(102)95-63(43-47-27-31-51-15-3-7-19-55(51)39-47)71(103)96-64(72(104)105)44-48-28-32-52-16-4-8-20-56(52)40-48/h1-8,13-20,25-32,37-40,57-64H,9-12,21-24,33-36,41-44,77H2,(H,90,97)(H,91,98)(H,92,99)(H,93,100)(H,94,101)(H,95,102)(H,96,103)(H,104,105)(H4,78,79,86)(H4,80,81,87)(H4,82,83,88)(H4,84,85,89)/f/h78,80,82,84,86-96,104H,79,81,83,85H2
InChI_3D1S/C76H94N20O9/c77-57(21-9-33-86-73(78)79)65(97)90-58(22-10-34-87-74(80)81)66(98)91-59(23-11-35-88-75(82)83)67(99)92-60(24-12-36-89-76(84)85)68(100)93-61(41-45-25-29-49-13-1-5-17-53(49)37-45)69(101)94-62(42-46-26-30-50-14-2-6-18-54(50)38-46)70(102)95-63(43-47-27-31-51-15-3-7-19-55(51)39-47)71(103)96-64(72(104)105)44-48-28-32-52-16-4-8-20-56(52)40-48/h1-8,13-20,25-32,37-40,57-64H,9-12,21-24,33-36,41-44,77H2,(H,90,97)(H,91,98)(H,92,99)(H,93,100)(H,94,101)(H,95,102)(H,96,103)(H,104,105)(H4,78,79,86)(H4,80,81,87)(H4,82,83,88)(H4,84,85,89)/t57-,58-,59-,60-,61-,62-,63-,64-/m0/s1
AuxInfo1/1/N:1,2,3,4,5,6,7,8,57,60,59,58,9,10,11,12,13,14,15,16,61,64,63,62,21,22,23,24,17,18,19,20,65,68,67,66,25,26,27,28,53,54,55,56,37,38,39,40,29,30,31,32,33,34,35,36,71,74,73,72,69,70,75,76,43,46,45,44,41,42,47,48,49,52,51,50,85,77,81,80,84,79,83,78,82,93,96,95,94,88,90,89,87,86,91,92,99,102,101,100,97,98,103,104,105/E:(78,79)(80,81)(82,83)(84,85)(104,105)/F:1,2,3,4,5,6,7,8,57,60,59,58,9,10,11,12,13,14,15,16,61,64,63,62,21,22,23,24,17,18,19,20,65,68,67,66,25,26,27,28,53,54,55,56,37,38,39,40,29,30,31,32,33,34,35,36,71,74,73,72,69,70,75,76,43,46,45,44,41,42,47,48,49,52,51,50,85,77,81,80,84,79,83,78,82,93,96,95,94,88,90,89,87,86,91,92,99,102,101,100,97,98,103,105,104/rA:199cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;s1;s2;s3;s4;s5;s6;s7;s8;;;;;d17;d18;d19;d20;;;;;d9s17;d10s18;d11s19;d12s20;d13s25s29;d14s26s30;d15s27s31;d16s28s32;s21d25;s22d26;s23d27;s24d28;;;;;;;;;;;;;s37;s38;s39;s40;;;;;s57;s58;s59;s60;s57;s58;s59;s60;s41s53;s42s54;s43s61;s44s62;s45s63;s46s64;s47s55;s48s56;w49;w50;w51;w52;s49;s50;s51;s52;s71;s41s70;s44s69;s43s74;s45s72;s46s73;s42s75;s47s76;s49s65;s50s66;s51s67;s52s68;d41;d42;d43;d44;d45;d46;d47;d48;s48;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;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s81;s81;s82;s82;s83;s83;s84;s84;s85;s85;s86;s87;s88;s89;s90;s91;s92;s93;s94;s95;s96;s105;/rC:;-.3927,7.7384,0;3.5774,11.3208,0;9.5913,11.3224,0;0,1.0057,0;-.895,6.8672,0;4.5831,11.3208,0;8.5856,11.3219,0;.8679,-.4978,0;.6079,7.7361,0;3.0796,10.4529,0;10.0896,10.4548,0;.8679,1.5135,0;-.3968,5.9937,0;5.0909,10.4529,0;8.0783,10.4537,0;2.6038,-.4989,0;2.1122,6.8699,0;3.0785,8.717,0;10.0916,8.7189,0;3.4748,.0022,0;2.6164,6.0007,0;3.5796,7.846,0;9.591,7.8476,0;2.6012,1.5124,0;1.1053,5.1288,0;5.0898,8.7196,0;8.0803,8.7204,0;1.7371,0,0;1.1122,6.8707,0;3.5774,9.5837,0;9.5922,9.5853,0;1.7358,1.0057,0;.6087,6.0001,0;4.5831,9.585,0;8.5865,9.5861,0;3.4735,1.0079,0;2.1129,5.1301,0;4.5853,7.8473,0;8.5853,7.8484,0;5.3545,3.2494,0;4.7201,4.6153,0;9.4907,-5.1777,0;5.8552,.6515,0;7.8556,-1.08,0;9.8561,-2.8115,0;6.086,5.2496,0;8.4519,5.6163,0;11.6258,-9.1412,0;10.6851,1.2868,0;4.8926,-4.9468,0;14.6861,-2.1763,0;4.9888,1.8833,0;2.9883,3.6148,0;5.0855,6.9814,0;8.0855,6.9822,0;9.6253,-7.4097,0;8.0872,.7861,0;6.6241,-2.9464,0;12.0881,-2.677,0;9.1251,-6.5438,0;7.2213,.2858,0;7.49,-2.4461,0;11.2222,-3.1772,0;10.1255,-8.2756,0;8.9531,1.2863,0;5.7582,-3.4466,0;12.954,-2.1767,0;5.8547,2.3835,0;3.8542,4.1151,0;8.6248,-5.6779,0;6.3554,-.2144,0;8.3559,-1.9459,0;10.3563,-3.6774,0;5.5857,6.1155,0;7.5857,6.1161,0;12.126,-10.0071,0;10.6854,.2868,0;4.0267,-5.4471,0;14.6863,-3.1763,0;12.1255,-8.275,0;11.551,1.787,0;5.7587,-5.4466,0;15.5519,-1.676,0;7.7589,-6.1781,0;4.3545,3.2492,0;6.3549,1.5177,0;9.4904,-4.1777,0;6.8556,-1.0803,0;8.8561,-2.8118,0;4.7199,5.6153,0;7.086,5.2499,0;10.6258,-9.1414,0;9.819,1.7865,0;4.8923,-3.9468,0;13.8199,-1.6765,0;5.8542,4.1156,0;5.5863,4.1155,0;10.3569,-5.6774,0;4.8552,.6512,0;8.3554,-.2139,0;10.3559,-1.9454,0;5.5862,4.3835,0;9.3178,6.1165,0;8.4522,4.6163,0;-.4327,-.2506,0;-.6423,8.1716,0;3.3268,11.7535,0;9.8417,11.7552,0;-.4337,1.2544,0;-1.395,6.8683,0;4.8318,11.7545,0;8.3366,11.7555,0;.8677,-.9978,0;.8575,8.1693,0;2.5796,10.4531,0;10.5896,10.4552,0;.8679,2.0135,0;-.6466,5.5606,0;5.5909,10.4529,0;7.5783,10.4534,0;2.6037,-.9989,0;2.3619,7.3031,0;2.5785,8.7171,0;10.5916,8.7192,0;3.9078,-.2479,0;3.1164,6.001,0;3.3295,7.413,0;9.8413,7.4148,0;2.5999,2.0124,0;.8543,4.6963,0;5.5898,8.7209,0;7.5803,8.7215,0;4.7387,2.3163,0;5.2389,1.4504,0;3.2385,3.1819,0;2.5554,3.3647,0;5.5185,7.2315,0;4.6526,6.7313,0;7.6524,7.2321,0;8.5186,6.7323,0;10.0582,-7.1596,0;9.1923,-7.6598,0;8.3373,.3531,0;7.8371,1.219,0;6.374,-2.5134,0;6.8742,-3.3793,0;12.3382,-3.1099,0;11.838,-2.244,0;9.558,-6.2937,0;8.6921,-6.7939,0;7.4714,-.1471,0;6.9712,.7188,0;7.2399,-2.0132,0;7.7401,-2.8791,0;11.4723,-3.6101,0;10.9721,-2.7442,0;10.5585,-8.0254,0;9.6926,-8.5257,0;9.2032,.8534,0;8.703,1.7192,0;6.0083,-3.8796,0;5.5081,-3.0137,0;13.2041,-2.6097,0;12.7039,-1.7438,0;6.2876,2.6337,0;3.6041,4.548,0;8.3747,-5.2449,0;5.9225,-.4645,0;8.7888,-1.6958,0;10.6065,-4.1104,0;6.0187,6.3656,0;7.1527,6.3659,0;12.626,-10.0069,0;11.1185,.0369,0;3.5936,-5.1972,0;14.2534,-3.4264,0;11.8754,-7.8421,0;12.6255,-8.2749,0;11.5509,2.287,0;11.9841,1.5371,0;6.1917,-5.1965,0;5.7589,-5.9466,0;15.5518,-1.176,0;15.985,-1.9259,0;7.7591,-6.6781,0;7.3259,-5.9282,0;4.1046,2.8161,0;6.8549,1.5178,0;9.0574,-3.9278,0;6.6057,-1.5134,0;8.6062,-3.2449,0;4.2868,5.8652,0;7.3361,4.817,0;10.3759,-9.5745,0;9.8188,2.2865,0;4.4592,-3.697,0;13.8198,-1.1765,0;8.8853,4.3664,0;
DuplicatesCHEMBL5190032_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190032_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190032_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190032_s0_p0.sdf