CompChem-Database: details for selected entry

CHEMBL5187564_p7 (2529487)

FormulaC65H118N15O16
MW1365.74
InChIKeyQXKASRRGFWYQLU-FMLWTAHDNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms215
Number_Heavy_Atoms96
Number_Rings1
Number_Bonds215
Rotat_Bonds59
Unbranched_Chain5
Chiral_Centers13
ONatoms31
HB_Donor16
HB_Acceptor16
OpenEye_HB_Donors20
OpenEye_HB_Acceptors16
Lipinski_HB_Donors15
Lipinski_HB_Acceptors31
Lipinski_Violations3
XLogP30
XLogP1.62
logP2.1973
PSA496.31
MR366.256
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-768.17143
PM7_Total_Energy_ev-17098.33106
PM7_Electronic_Energy_ev-307398.26603
PM7_Dipole_Debye12.75856
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.889
PM7_LUMO_Energy_ev-1.788
PM7_COSMO_Area_square_ang1133.49
PM7_COSMO_Volue_cubic_ang1808.6
PM7_Electron_Affinity_ev1.788
PM7_Ionization_Energy_ev10.889
PM7_Energy_Gap_ev9.101
PM7_Global_Hardness_ev4.5505
PM7_Global_Softness_ev0.21975607076145479
PM7_Chemical_Potential_ev-6.3385
PM7_Electronigativity_ev6.3385
PM7_Back_Donation_Energy_ev-1.137625
PM7_Electrophilicity_ev4.414523925942204
OPENEYE_Name(4~{S})-4-azaniumyl-5-[[(1~{S})-1-[(2~{S})-2-[[(1~{S},2~{S})-1-[[(1~{S})-1-[[(1~{S})-2-[[(1~{S})-5-azaniumyl-1-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-2-[[2-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-butyl]carbamoyl]pyrrolidine-1-carbonyl]-3-methyl-butyl]amino]-5-oxo-pentanoate
SMILESC(=O)(C1CCCN1C(=O)C(CC(C)C)NC(=O)C(CCC(=O)[O-])[NH3+])NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CC(C)C)CC(C)C)CO)CC(C)C)CC(C)C)CCCC[NH3+])C)C(C)C)C(C)CC
Canonical_SMILES[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(C)C)CC(C)C)CO)CC(C)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])CC(C)C)C
InChI1/C65H117N15O16/c1-16-39(14)53(79-62(93)49-21-19-25-80(49)65(96)47(30-37(10)11)76-56(87)41(67)22-23-51(83)84)64(95)78-52(38(12)13)63(94)70-40(15)55(86)72-42(20-17-18-24-66)58(89)74-45(28-35(6)7)60(91)75-46(29-36(8)9)61(92)77-48(32-81)57(88)69-31-50(82)71-44(27-34(4)5)59(90)73-43(54(68)85)26-33(2)3/h33-49,52-53,81H,16-32,66-67H2,1-15H3,(H2,68,85)(H,69,88)(H,70,94)(H,71,82)(H,72,86)(H,73,90)(H,74,89)(H,75,91)(H,76,87)(H,77,92)(H,78,95)(H,79,93)(H,83,84)/p+1/fC65H118N15O16/h66-67,69-79H,68H2/q+1
InChI_3D1S/C65H117N15O16/c1-16-39(14)53(79-62(93)49-21-19-25-80(49)65(96)47(30-37(10)11)76-56(87)41(67)22-23-51(83)84)64(95)78-52(38(12)13)63(94)70-40(15)55(86)72-42(20-17-18-24-66)58(89)74-45(28-35(6)7)60(91)75-46(29-36(8)9)61(92)77-48(32-81)57(88)69-31-50(82)71-44(27-34(4)5)59(90)73-43(54(68)85)26-33(2)3/h33-49,52-53,81H,16-32,66-67H2,1-15H3,(H2,68,85)(H,69,88)(H,70,94)(H,71,82)(H,72,86)(H,73,90)(H,74,89)(H,75,91)(H,76,87)(H,77,92)(H,78,95)(H,79,93)(H,83,84)/p+2/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,52-,53-/m0/s1
AuxInfo1/1/N:19,23,24,25,26,29,30,27,28,21,22,31,32,33,20,36,38,39,15,40,16,37,35,46,17,42,43,45,44,41,34,47,60,61,63,62,59,64,65,52,51,53,49,54,56,55,48,50,18,3,14,58,57,4,7,6,5,8,9,11,10,1,13,12,2,68,69,67,71,76,73,77,74,78,79,72,75,80,70,66,96,83,94,95,84,87,86,85,88,89,91,90,81,93,92,82/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(83,84)/F:m/E:m/rA:214cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNNNNNNNNNNOOOOOOOOOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;s15;s15;s1s16;;;;;;;;;;;;;;;;s3;s14;s19;s35;;s38;s38;;;;;;s39;;s2s41;s4s42;s5s47;s6s37;s7s20;s8s40;s9s43;s10s44;s11s45;s12;s13;s21s22s41;s23s24s42;s25s26s43;s27s28s44;s29s30s45;s31s32s58;s33s36s57;s2s17s18;s4;s46;s51;s1s57;s5s34;s6s48;s3s54;s9s49;s10s50;s13s52;s7s53;s8s56;s11s55;s12s58;d1;d2;d3;d4;d5;d6;d7;d8;d9;d10;d11;d12;d13;d14;s14;s47;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;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;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s67;s67;s68;s68;s69;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;s80;s96;s68;s69;/rC:1.8142,1.8173,0;.4981,3.2926,0;1.9397,-6.1469,0;-1.7942,-7.875,0;4.3054,-6.5155,0;-2.1007,3.7886,0;6.4096,-.6876,0;7.0422,-2.0543,0;.7067,-7.0117,0;6.5383,-5.6518,0;7.4057,-4.4207,0;2.4467,.4506,0;4.1767,-1.5512,0;-4.4635,1.6869,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.913,2.4469,0;5.4078,-2.4186,0;1.4955,5.0262,0;1.1274,6.3916,0;.2037,-9.8772,0;-.7974,-10.8761,0;-1.657,-4.9111,0;-1.2896,-3.5454,0;8.6339,-8.0201,0;10.0003,-7.6555,0;9.7739,-2.3252,0;10.1385,-3.6916,0;3.6757,-2.4167,0;2.3093,-2.7813,0;4.6789,.5822,0;2.8063,-5.6479,0;-3.9649,2.5537,0;5.0464,1.9478,0;-3.4662,3.4205,0;9.6418,-.5571,0;10.5084,-.058,0;8.7753,-1.0561,0;.13,4.6581,0;-.7952,-8.8761,0;-.2914,-5.2785,0;8.2693,-6.6537,0;8.4075,-2.6897,0;11.3749,.4411,0;5.3072,-4.7845,0;-.3687,3.7913,0;-.7942,-7.8761,0;4.8063,-5.65,0;-2.9675,4.2873,0;5.9087,-1.5531,0;7.9087,-1.5552,0;.2077,-6.1451,0;7.4038,-6.1528,0;7.9066,-3.5552,0;3.3133,.9497,0;3.3112,-1.0503,0;.6287,5.5249,0;-.7963,-9.8761,0;-.7905,-4.412,0;9.1348,-7.1546,0;9.273,-3.1906,0;2.8102,-1.9158,0;4.1799,1.4487,0;.5008,1.5426,0;-2.2933,-7.0085,0;12.2415,.9402,0;-2.4688,5.1541,0;2.8142,1.8162,0;3.3054,-6.5144,0;-1.2355,4.2899,0;1.0742,-5.646,0;.2058,-7.8772,0;5.6718,-6.1509,0;5.0432,-1.0522,0;7.4096,-.6887,0;7.0411,-3.0543,0;7.9047,-5.2873,0;2.4457,-.5494,0;1.3151,2.6838,0;1.3634,3.7939,0;1.9387,-7.1469,0;-2.2951,-8.7405,0;4.8044,-7.382,0;-2.0992,2.7886,0;5.9106,.179,0;6.1767,-1.5534,0;1.7067,-7.0127,0;6.5394,-4.6518,0;6.4057,-4.4196,0;1.5812,.9515,0;4.1756,-2.5512,0;-5.4635,1.6854,0;-3.9622,.8217,0;4.4417,-4.2836,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;6.1625,2.0136,0;5.6634,2.8802,0;6.3462,2.6964,0;4.975,-2.1681,0;5.8405,-2.669,0;5.1573,-2.8513,0;1.7448,5.4596,0;1.2461,4.5928,0;1.9289,4.7768,0;1.5608,6.1423,0;.694,6.641,0;1.3767,6.825,0;.2032,-10.3772,0;.2042,-9.3772,0;.7037,-9.8777,0;-1.2974,-10.8756,0;-.2974,-10.8766,0;-.7979,-11.3761,0;-1.4075,-5.3443,0;-1.9066,-4.4778,0;-2.0903,-5.1606,0;-.8563,-3.2959,0;-1.7228,-3.795,0;-1.5391,-3.1122,0;8.2011,-7.7696,0;9.0666,-8.2706,0;8.3834,-8.4528,0;9.7498,-8.0883,0;10.2508,-7.2228,0;10.433,-7.906,0;10.2067,-2.5756,0;9.3412,-2.0747,0;10.0244,-1.8924,0;9.888,-4.1243,0;10.389,-3.2588,0;10.5712,-3.942,0;3.4253,-2.8495,0;3.9262,-1.984,0;4.1085,-2.6672,0;2.7421,-3.0318,0;1.8766,-2.5309,0;2.0589,-3.2141,0;5.1122,.8317,0;4.2457,.3327,0;4.9285,.1489,0;3.2396,-5.3983,0;2.5567,-5.2146,0;-4.3982,2.8031,0;-3.5315,2.3044,0;5.296,1.5145,0;4.7969,2.3811,0;-3.8996,3.6699,0;-3.0328,3.1712,0;9.8914,-.9903,0;9.3923,-.1238,0;10.2588,.3753,0;10.7579,-.4913,0;9.0248,-1.4894,0;8.5257,-.6229,0;-.3034,4.9074,0;.5634,4.4087,0;-1.2952,-8.8756,0;-.2952,-8.8766,0;-.7247,-5.5281,0;.1419,-5.029,0;8.0189,-7.0864,0;8.5198,-6.2209,0;8.658,-2.257,0;7.9748,-2.4393,0;11.1254,.8744,0;11.6245,.0078,0;5.5577,-4.3518,0;5.7399,-5.035,0;-.618,3.3579,0;-.7936,-7.3761,0;4.3735,-5.3995,0;-3.4009,4.5366,0;6.3415,-1.8036,0;8.1583,-1.9885,0;-.2256,-6.3946,0;7.1534,-6.5855,0;8.3393,-3.8057,0;3.5628,.5164,0;3.5616,-.6176,0;.1953,5.7742,0;-1.2963,-9.8756,0;-.3572,-4.1624,0;9.3853,-6.7219,0;9.0225,-3.6234,0;2.3775,-1.6654,0;3.9303,1.882,0;-2.0428,-6.5757,0;-2.7933,-7.0079,0;11.992,1.3734,0;12.491,.5069,0;-2.9022,5.4034,0;-2.0354,4.9048,0;3.0647,2.249,0;3.0549,-6.9472,0;-1.2362,4.7899,0;1.0748,-5.146,0;.4554,-8.3104,0;5.6712,-6.6509,0;5.0438,-.5522,0;7.6601,-.2559,0;6.6078,-3.3038,0;8.4047,-5.2878,0;2.0124,-.7989,0;4.4422,-3.7836,0;12.6748,1.1897,0;-2.2195,5.5875,0;
DuplicatesCHEMBL5187564_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187564_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187564_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187564_p7.sdf