CompChem-Database: details for selected entry

CHEMBL5198300_p7 (2541214)

FormulaC82H99N20O28
MW1812.8
InChIKeyPMLGRSLMYISZQB-SUHIICDVNA-I
Entry_Date2023-09-01
Net_Charge-5
Number_Atoms235
Number_Heavy_Atoms130
Number_Rings7
Number_Bonds241
Rotat_Bonds72
Unbranched_Chain2
Chiral_Centers14
ONatoms48
HB_Donor25
HB_Acceptor28
OpenEye_HB_Donors23
OpenEye_HB_Acceptors28
Lipinski_HB_Donors19
Lipinski_HB_Acceptors48
Lipinski_Violations3
XLogP30
XLogP-7.65
logP0.1889
PSA783.6
MR454.281
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1148.92924
PM7_Total_Energy_ev-23409.12083
PM7_Electronic_Energy_ev-372682.1473
PM7_Dipole_Debye215.30843
PM7_Point_GroupC1
PM7_HOMO_Energy_ev0.383
PM7_LUMO_Energy_ev2.161
PM7_COSMO_Area_square_ang1526.97
PM7_COSMO_Volue_cubic_ang2099.48
PM7_Electron_Affinity_ev-2.161
PM7_Ionization_Energy_ev-0.383
PM7_Energy_Gap_ev1.778
PM7_Global_Hardness_ev0.889
PM7_Global_Softness_ev1.124859392575928
PM7_Chemical_Potential_ev1.272
PM7_Electronigativity_ev-1.272
PM7_Back_Donation_Energy_ev-0.22225
PM7_Electrophilicity_ev0.9100022497187852
OPENEYE_Name(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-4-amino-2-[[2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-4-amino-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-carboxylato-propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-4-oxo-butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-carboxylato-butanoyl]amino]-4-carboxylato-butanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxo-butanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-carboxylato-propanoyl]amino]pentanedioate
SMILESc1ccc2c(c1)c(c[nH]2)CC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])CCC(=O)[O-])CC(=O)[O-])C(C)C)Cc3c[nH]c4c3cccc4)CC(=O)N)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])NC(=O)C(C)NC(=O)C5CCCN5C(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C(Cc6c[nH]c7c6cccc7)NC(=O)C(CC(=O)[O-])[NH3+]
Canonical_SMILESOC(=O)CC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[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)CCC(=O)O)CC(=O)O)C(C)C)Cc1c[nH]c2c1cccc2)CC(=O)N)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](CC(=O)O)[NH3+])CC(=O)N)C)C)CCC(=O)O
InChI1/C82H104N20O28/c1-37(2)68(80(127)100-58(32-67(114)115)77(124)95-52(82(129)130)21-24-65(110)111)101-78(125)55(28-42-35-88-49-17-10-7-14-45(42)49)98-76(123)56(30-60(84)103)92-62(105)36-89-71(118)53(26-40-33-86-47-15-8-5-12-43(40)47)97-73(120)51(20-23-64(108)109)94-72(119)50(19-22-63(106)107)93-69(116)38(3)90-79(126)59-18-11-25-102(59)81(128)39(4)91-74(121)57(31-61(85)104)99-75(122)54(96-70(117)46(83)29-66(112)113)27-41-34-87-48-16-9-6-13-44(41)48/h5-10,12-17,33-35,37-39,46,50-59,68,86-88H,11,18-32,36,83H2,1-4H3,(H2,84,103)(H2,85,104)(H,89,118)(H,90,126)(H,91,121)(H,92,105)(H,93,116)(H,94,119)(H,95,124)(H,96,117)(H,97,120)(H,98,123)(H,99,122)(H,100,127)(H,101,125)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,129,130)/p-5/fC82H99N20O28/h83,89-101H,84-85H2/q-5
InChI_3D1S/C82H104N20O28/c1-37(2)68(80(127)100-58(32-67(114)115)77(124)95-52(82(129)130)21-24-65(110)111)101-78(125)55(28-42-35-88-49-17-10-7-14-45(42)49)98-76(123)56(30-60(84)103)92-62(105)36-89-71(118)53(26-40-33-86-47-15-8-5-12-43(40)47)97-73(120)51(20-23-64(108)109)94-72(119)50(19-22-63(106)107)93-69(116)38(3)90-79(126)59-18-11-25-102(59)81(128)39(4)91-74(121)57(31-61(85)104)99-75(122)54(96-70(117)46(83)29-66(112)113)27-41-34-87-48-16-9-6-13-44(41)48/h5-10,12-17,33-35,37-39,46,50-59,68,86-88H,11,18-32,36,83H2,1-4H3,(H2,84,103)(H2,85,104)(H,89,118)(H,90,126)(H,91,121)(H,92,105)(H,93,116)(H,94,119)(H,95,124)(H,96,117)(H,97,120)(H,98,123)(H,99,122)(H,100,127)(H,101,125)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,129,130)/p+1/t38-,39-,46-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,68-/m0/s1
AuxInfo1/1/N:53,54,52,51,1,2,3,4,5,6,47,7,8,9,10,11,12,48,67,66,68,62,61,63,49,55,56,57,64,59,58,65,13,14,15,60,82,72,69,19,20,21,16,17,18,76,22,23,24,78,77,81,70,73,74,75,71,80,50,28,27,29,42,41,43,44,45,79,32,36,30,38,37,31,33,35,40,34,25,39,26,46,89,88,87,83,84,85,91,90,92,93,98,99,102,97,94,96,95,101,100,86,106,105,107,120,126,119,125,121,127,122,128,123,129,110,114,108,116,115,109,111,113,118,112,103,117,104,124,130/E:(1,2)(106,107)(108,109)(110,111)(112,113)(114,115)(129,130)/F:m/E:m/rA:229cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNNNNNNNNNNNNOOOOOOOOOOOOOOOOOOOOOOO-O-O-O-O-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;s2;s3;s4;s5;s6;;;;d7;d8;d9;d13s16;d14s17;d15s18;d10s16;d11s17;d12s18;;;;;;;;;;;;;;;;;;;;;;;;s47;s47;s25s48;;;;;s19;s20;s21;s27;s28;s29;s41;s42;s43;s44;s45;s61;s62;s63;s26s51;s30s55;s31s58;s32s52;s33s56;s34s57;s35s59;s36s64;s37s66;s38s67;s39;s40s65;s46s68;s53s54s79;s13s22;s14s23;s15s24;s26s49s50;s27;s28;s76;s25s72;s30s60;s31s69;s29s75;s37s70;s33s71;s35s74;s36s73;s32s78;s38s77;s34s79;s39s80;s40s81;d25;d26;d27;d28;d29;d30;d31;d32;d33;d34;d35;d36;d37;d38;d39;d40;d41;d42;d43;d44;d45;d46;s41;s42;s43;s44;s45;s46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s47;s47;s48;s48;s49;s49;s50;s51;s51;s51;s52;s52;s52;s53;s53;s53;s54;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;s82;s83;s84;s85;s87;s87;s88;s88;s89;s89;s90;s91;s92;s93;s94;s95;s96;s97;s98;s99;s100;s101;s102;s89;/rC:;3.5129,15.3275,0;-2.4443,-6.1733,0;0,1.0058,0;2.5931,15.7343,0;-2.4443,-5.1675,0;.868,-.4978,0;3.6171,14.3323,0;-1.5763,-6.6711,0;.868,1.5138,0;1.7774,15.1459,0;-1.5763,-4.6595,0;3.2858,.5023,0;1.7246,12.5256,0;.8415,-5.671,0;1.736,-.0012,0;2.8119,13.7393,0;-.7083,-6.1745,0;2.6938,-.3125,0;2.7092,12.7375,0;.2495,-6.4858,0;1.736,1.0058,0;1.8909,14.1466,0;-.7083,-5.1675,0;2.5899,5.2958,0;1.6075,7.0115,0;.396,11.4532,0;5.1114,-6.8872,0;3.5695,-5.811,0;3.6207,-3.1657,0;1.2185,9.3739,0;4.186,3.1857,0;3.5316,10.6581,0;.1481,-9.4102,0;2.2582,-7.8141,0;5.8448,11.9424,0;4.4708,-.9275,0;5.782,1.0756,0;1.3524,-10.3144,0;1.6885,-11.7824,0;6.9909,-2.2117,0;8.3263,2.9536,0;4.453,-15.4372,0;8.0017,11.3528,0;4.5417,-10.8555,0;1.5545,-14.1728,0;.4389,3.8933,0;1.4187,3.686,0;.336,4.8879,0;1.9207,4.5527,0;.1178,8.346,0;4.8281,4.4458,0;-.729,-11.1315,0;-.6551,-12.5437,0;3.0028,-1.2636,0;3.454,12.0702,0;.7902,-8.1502,0;1.1409,10.786,0;4.1604,-7.1962,0;3.2605,-4.8599,0;6.6819,-1.2607,0;7.3752,2.6446,0;3.7098,-14.768,0;7.2569,12.02,0;3.5906,-11.1645,0;6.3729,-.3096,0;6.4241,2.3357,0;2.9667,-14.0989,0;.8627,7.6788,0;3.3117,-2.2146,0;1.8857,10.1187,0;3.877,4.1368,0;4.1989,11.403,0;1.0992,-9.1012,0;3.2093,-7.5052,0;6.512,12.6873,0;5.4218,-.6186,0;5.4731,2.0267,0;.6833,-11.0575,0;2.6395,-11.4734,0;2.2236,-13.4297,0;.0141,-11.8006,0;2.6938,1.3169,0;1.219,13.3965,0;.2495,-4.8564,0;1.248,5.2988,0;-.5542,11.1418,0;5.8545,-7.5564,0;5.7672,13.3545,0;3.568,5.0879,0;2.9515,-3.9088,0;1.5299,8.4236,0;2.9003,-6.5541,0;4.2628,-1.9057,0;2.553,10.8636,0;2.0503,-8.7923,0;4.8661,12.1478,0;5.1641,2.9778,0;5.1129,.3325,0;-.0598,-10.3883,0;2.3306,-10.5224,0;1.4805,-12.7605,0;2.2809,6.2469,0;2.5578,7.323,0;.6015,12.4319,0;5.3194,-5.9091,0;4.5476,-6.0189,0;4.5988,-3.3737,0;.2398,9.5793,0;3.5168,2.4426,0;3.8431,9.7079,0;-.595,-8.741,0;1.5151,-7.145,0;6.1562,10.9921,0;3.7277,-.2584,0;6.7602,.8677,0;1.0435,-9.3633,0;.9454,-11.1132,0;7.969,-2.4197,0;8.5342,3.9317,0;5.404,-15.1282,0;8.952,11.6642,0;5.2848,-11.5247,0;1.8634,-15.1239,0;6.3217,-2.9549,0;9.0694,2.2844,0;4.245,-16.4153,0;7.7963,10.3741,0;4.7496,-9.8773,0;.5763,-13.9649,0;-.4327,-.2506,0;3.9171,15.6218,0;-2.8769,-6.4239,0;-.4337,1.2545,0;2.541,16.2316,0;-2.878,-4.9188,0;.8677,-.9978,0;4.0745,14.1303,0;-1.5765,-7.1711,0;.868,2.0138,0;1.3201,15.3481,0;-1.5763,-4.1595,0;3.7858,.5023,0;1.5223,12.0683,0;1.3415,-5.671,0;.3867,3.396,0;-.0611,3.8936,0;1.8754,3.4824,0;1.2643,3.2105,0;-.1531,4.7837,0;.1803,5.363,0;2.325,4.2585,0;.4515,8.7184,0;-.2158,7.9736,0;-.2546,8.6796,0;4.6736,4.9213,0;5.3036,4.6002,0;4.9825,3.9702,0;-1.0636,-11.503,0;-.3944,-10.7599,0;-1.1006,-10.7969,0;-1.0266,-12.2092,0;-.2835,-12.8783,0;-.9897,-12.9153,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7877,12.4426,0;3.1204,11.6978,0;1.2658,-7.9957,0;.3147,-8.3046,0;1.4745,11.1584,0;.8073,10.4135,0;4.0059,-6.7206,0;4.3148,-7.6717,0;2.785,-5.0144,0;3.736,-4.7054,0;7.1574,-1.1062,0;6.2063,-1.4152,0;7.2207,3.1202,0;7.5297,2.1691,0;4.0444,-14.3965,0;3.3753,-15.1396,0;7.5905,12.3924,0;6.9233,11.6476,0;3.7451,-11.64,0;3.4361,-10.6889,0;6.2184,.1659,0;6.8485,-.1551,0;6.2697,2.8112,0;6.5786,1.8601,0;3.3013,-13.7273,0;2.6322,-14.4704,0;.5291,7.3063,0;2.8362,-2.3691,0;2.2582,9.7851,0;3.4015,3.9823,0;4.5713,11.0694,0;1.2537,-9.5768,0;3.3638,-7.9807,0;6.8456,13.0597,0;5.5763,-1.0941,0;4.9975,1.8722,0;1.0548,-11.3921,0;2.794,-11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DuplicatesCHEMBL5198300_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198300_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198300_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198300_p7.sdf