CompChem-Database: details for selected entry

CHEMBL5185367_s0_p7 (2527149)

FormulaC58H114N20O8
MW1219.67
InChIKeyZKDVCBABAKOHOM-GZRBNIENNA-T
Entry_Date2023-09-01
Net_Charge6
Number_Atoms200
Number_Heavy_Atoms86
Number_Rings4
Number_Bonds203
Rotat_Bonds53
Unbranched_Chain14
Chiral_Centers7
ONatoms28
HB_Donor13
HB_Acceptor8
OpenEye_HB_Donors26
OpenEye_HB_Acceptors8
Lipinski_HB_Donors16
Lipinski_HB_Acceptors28
Lipinski_Violations3
XLogP30
XLogP-1.85
logP1.9112
PSA450.71
MR354.786
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol831.33944
PM7_Total_Energy_ev-14700.52804
PM7_Electronic_Energy_ev-226481.50616
PM7_Dipole_Debye213.82462
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-15.951
PM7_LUMO_Energy_ev0
PM7_COSMO_Area_square_ang1267.64
PM7_COSMO_Volue_cubic_ang1590.04
PM7_Electron_Affinity_ev-0.3
PM7_Ionization_Energy_ev-4.522
PM7_Energy_Gap_ev4.522
PM7_Global_Hardness_ev2.261
PM7_Global_Softness_ev0.44228217602830605
PM7_Chemical_Potential_ev-4.2565
PM7_Electronigativity_ev4.2565
PM7_Back_Donation_Energy_ev-0.56525
PM7_Electrophilicity_ev4.00658829057939
OPENEYE_Name3-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-1-[(2~{S})-1-[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-1-[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-1-decanoylpyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propyl-[4-(3-azaniumylpropylammonio)butyl]ammonium
SMILESC(=O)(C1CCCN1C(=O)C(CCCNC(=[NH2+])N)NC(=O)C2CCCN2C(=O)C(CCCNC(=[NH2+])N)NC(=O)C3CCCN3C(=O)CCCCCCCCC)N4CCCC4C(=O)NC(C(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+])CCCNC(=[NH2+])N
Canonical_SMILESCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+])CCCNC(=[NH2])N)CCCNC(=[NH2])N)CCCNC(=[NH2])N
InChI1/C58H108N20O8/c1-2-3-4-5-6-7-8-27-48(79)75-37-14-23-44(75)50(81)73-42(21-12-34-70-57(62)63)53(84)76-38-15-24-45(76)52(83)74-43(22-13-35-71-58(64)65)54(85)78-40-17-26-47(78)55(86)77-39-16-25-46(77)51(82)72-41(20-11-33-69-56(60)61)49(80)68-36-19-32-67-30-10-9-29-66-31-18-28-59/h41-47,66-67H,2-40,59H2,1H3,(H,68,80)(H,72,82)(H,73,81)(H,74,83)(H4,60,61,69)(H4,62,63,70)(H4,64,65,71)/p+6/fC58H114N20O8/h59,66-74H,60-65H2/q+6
InChI_3D1S/C58H111N20O8/c1-2-3-4-5-6-7-8-27-48(79)75-37-14-23-44(75)50(81)73-42(21-12-34-70-57(62)63)53(84)76-38-15-24-45(76)52(83)74-43(22-13-35-71-58(64)65)54(85)78-40-17-26-47(78)55(86)77-39-16-25-46(77)51(82)72-41(20-11-33-69-56(60)61)49(80)68-36-19-32-67-30-10-9-29-66-31-18-28-59/h41-47,66-67,69-71H,2-40,59-65H2,1H3,(H,68,80)(H,72,82)(H,73,81)(H,74,83)/p+3/t41-,42-,43-,44-,45-,46-,47-/m0/s1
AuxInfo1/1/N:28,30,32,34,36,35,33,31,37,38,41,40,39,14,15,13,12,45,46,44,43,42,18,19,17,16,29,52,50,51,54,55,49,48,47,53,22,23,20,21,58,57,56,26,25,27,24,5,8,3,4,2,7,6,1,11,10,9,69,61,68,60,67,59,66,77,78,73,76,75,74,72,71,70,64,65,62,63,83,86,81,82,80,85,84,79/E:(60,61)(62,63)(64,65)/F:m/E:m/rA:200cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+NNNNNNNN+NNNNNNNN+N+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;s12;s13;s14;s15;s13;s12;s14;s15;s1s16;s2s19;s3s18;s4s17;;s5;s28;s29;s30;s31;s32;s33;s34s35;;s37;;;;s39;s40;s41;;;s39;s40;s41;s37;s38;s45;s46;s45;s46;s6s42;s7s43;s8s44;d9;d10;d11;s1s20s27;s6s21s24;s5s22s26;s7s23s25;s9;s10;s11;s52;s2s56;s3s57;s4s58;s8s53;s9s47;s10s48;s11s49;s50s54;s51s55;d1;d2;d3;d4;d5;d6;d7;d8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s57;s58;s59;s60;s61;s66;s66;s67;s67;s68;s68;s69;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s59;s60;s61;s69;s77;s78;/rC:1.8142,1.8173,0;-.1379,4.6577,0;-2.4715,6.8428,0;4.1207,-.5931,0;-5.0214,8.9941,0;.4981,3.2926,0;-1.8319,5.4794,0;4.3522,-3.2287,0;5.6912,5.3005,0;2.4838,8.9973,0;.1905,-4.9458,0;;4.3566,2.3177,0;-2.5467,9.7623,0;-2.3214,2.1856,0;1.0015,0,0;4.3571,1.3162,0;-2.4397,8.7665,0;-1.32,2.1882,0;3.4046,2.6238,0;-.3065,.9518,0;-3.5259,9.9653,0;-2.6304,3.1366,0;1.3133,.9518,0;-1.0106,3.1408,0;-3.3527,8.3548,0;3.4054,1.004,0;-10.3177,16.2707,0;-5.6099,9.8026,0;-9.7292,15.4622,0;-6.1984,10.6111,0;-9.1407,14.6537,0;-6.7868,11.4196,0;-8.5523,13.8452,0;-7.3753,12.2281,0;-7.9638,13.0367,0;8.2082,-9.7196,0;7.7994,-8.807,0;3.0939,4.7966,0;.76,6.9901,0;2.1182,-3.1336,0;2.2286,4.2952,0;-.1039,6.4866,0;3.0308,-2.7248,0;9.8432,-13.3702,0;6.1644,-5.1564,0;3.9592,5.2979,0;1.624,7.4937,0;1.2055,-3.5423,0;8.6169,-10.6322,0;7.3907,-7.8943,0;10.2519,-14.2828,0;5.7557,-4.2437,0;9.4344,-12.4575,0;6.5732,-6.069,0;1.3634,3.7939,0;-.9679,5.983,0;3.9435,-2.3161,0;5.6927,4.3005,0;1.6157,9.4937,0;1.0008,-5.5318,0;2.8142,1.8162,0;.5008,1.5426,0;-4.027,9.0995,0;-1.8246,3.7295,0;6.5565,5.8019,0;3.3478,9.5008,0;-.7221,-5.3546,0;10.6607,-15.1955,0;.8621,4.6592,0;-1.4715,6.847,0;3.5347,-1.4034,0;5.347,-3.3311,0;4.8244,5.7992,0;2.4879,7.9973,0;.2929,-3.9511,0;9.0257,-11.5449,0;6.9819,-6.9817,0;1.3151,2.6838,0;-.6393,5.5229,0;-2.9679,5.9748,0;5.1155,-.6955,0;-5.4274,8.0802,0;-.3687,3.7913,0;-2.6999,5.9759,0;3.7662,-4.039,0;.0518,-.4973,0;-.4893,-.1031,0;4.8539,2.2661,0;4.4595,2.807,0;-2.0467,9.7639,0;-2.4965,10.2598,0;-2.2683,1.6884,0;-2.8104,2.0812,0;1.4904,-.1047,0;.9488,-.4972,0;4.462,.8274,0;4.8542,1.3691,0;-2.2833,8.2916,0;-1.9509,8.872,0;-.8308,2.0847,0;-1.3713,1.6908,0;3.6075,3.0808,0;2.9719,2.8742,0;-.7634,.7487,0;-.5571,1.3845,0;-3.3728,10.4413,0;-3.9828,10.1682,0;-3.0868,2.9323,0;-2.8822,3.5686,0;1.7697,.7476,0;-.5537,2.9378,0;-3.7562,8.0595,0;2.9728,.7533,0;-10.7219,15.9765,0;-9.9134,16.565,0;-10.6119,16.675,0;-6.0141,9.5084,0;-5.2056,10.0968,0;-10.1335,15.168,0;-9.325,15.7564,0;-5.7941,10.9054,0;-6.6026,10.3169,0;-9.545,14.3595,0;-8.7365,14.9479,0;-6.3826,11.7139,0;-7.1911,11.1254,0;-8.9565,13.5509,0;-8.148,14.1394,0;-6.971,12.5224,0;-7.7796,11.9339,0;-8.368,12.7424,0;-7.5595,13.3309,0;8.6645,-9.5152,0;7.7519,-9.924,0;7.3431,-9.0113,0;8.2558,-8.6026,0;3.3446,4.3639,0;2.8432,5.2292,0;.5082,7.4221,0;1.0118,6.5582,0;2.3225,-3.5899,0;1.9138,-2.6773,0;2.4793,3.8626,0;1.978,4.7279,0;.1478,6.0546,0;-.3557,6.9186,0;3.2352,-3.1812,0;2.8264,-2.2685,0;9.3869,-13.5746,0;10.2995,-13.1658,0;5.7081,-5.3607,0;6.6208,-4.952,0;4.2098,4.8653,0;3.7085,5.7305,0;1.3722,7.9257,0;1.8758,7.0617,0;1.4099,-3.9987,0;1.0011,-3.086,0;9.0733,-10.4279,0;8.1606,-10.8366,0;6.9344,-8.0987,0;7.847,-7.6899,0;10.7083,-14.0785,0;9.7956,-14.4872,0;5.2994,-4.4481,0;6.212,-4.0393,0;8.9781,-12.6619,0;9.8908,-12.2532,0;7.0295,-5.8646,0;6.1169,-6.2734,0;1.614,3.3613,0;-.7161,5.551,0;4.3998,-2.1117,0;5.2601,4.0499,0;1.1837,9.2419,0;1.4572,-5.3275,0;6.9899,5.5525,0;6.5557,6.3019,0;3.3457,10.0008,0;3.7818,9.2526,0;-.7733,-5.852,0;-1.1273,-5.0616,0;11.117,-14.9911,0;10.2044,-15.3999,0;1.1114,5.0926,0;-1.2233,7.281,0;3.0373,-1.3523,0;5.64,-2.9259,0;4.8237,6.2992,0;2.922,7.7491,0;-.1123,-3.6581,0;8.5694,-11.7493,0;6.5256,-7.186,0;6.1261,4.0512,0;1.6137,9.9937,0;.9497,-6.0292,0;10.8651,-15.6518,0;9.482,-11.3405,0;7.4383,-6.7773,0;
DuplicatesCHEMBL5185367_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185367_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185367_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185367_s0_p7.sdf