CompChem-Database: details for selected entry

CHEMBL5194525_p7 (2537141)

FormulaC75H134N17O15
MW1513.99
InChIKeyZSKCXPPAVFPFSQ-BBEPUOTHNA-Q
Entry_Date2023-09-01
Net_Charge3
Number_Atoms242
Number_Heavy_Atoms107
Number_Rings2
Number_Bonds243
Rotat_Bonds65
Unbranched_Chain5
Chiral_Centers13
ONatoms32
HB_Donor17
HB_Acceptor15
OpenEye_HB_Donors25
OpenEye_HB_Acceptors15
Lipinski_HB_Donors16
Lipinski_HB_Acceptors32
Lipinski_Violations3
XLogP30
XLogP3.41
logP2.5946
PSA531.36
MR416.739
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-341.40914
PM7_Total_Energy_ev-18604.31099
PM7_Electronic_Energy_ev-334486.75004
PM7_Dipole_Debye28.12493
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-13.442
PM7_LUMO_Energy_ev-5.858
PM7_COSMO_Area_square_ang1461.14
PM7_COSMO_Volue_cubic_ang1981.98
PM7_Electron_Affinity_ev5.858
PM7_Ionization_Energy_ev13.442
PM7_Energy_Gap_ev7.584
PM7_Global_Hardness_ev3.792
PM7_Global_Softness_ev0.26371308016877637
PM7_Chemical_Potential_ev-9.65
PM7_Electronigativity_ev9.65
PM7_Back_Donation_Energy_ev-0.948
PM7_Electrophilicity_ev12.278810654008439
OPENEYE_Name(4~{S})-4-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-5-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoate
SMILESc1ccc(cc1)CC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CC(C)C)CC(C)C)CCC(=O)[O-])CCCC[NH3+])CC(C)C)CC(C)C)CCCC[NH3+])C)C(C)C)CCCC[NH3+])CC(C)C)[NH3+]
Canonical_SMILES[NH3+]CCCC[C@@H](C(=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)N[C@H](C(=O)N)CC(C)C)CC(C)C)CCC(=O)O)CCCC[NH3+])CC(C)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH3+])CC(C)C)CCCC[NH3+])C
InChI1/C75H131N17O15/c1-42(2)36-55(63(80)95)86-71(103)57(38-44(5)6)88-68(100)54(30-31-61(93)94)84-66(98)52(27-18-21-33-77)83-70(102)56(37-43(3)4)89-72(104)58(39-45(7)8)87-67(99)51(26-17-20-32-76)82-64(96)48(13)81-74(106)62(47(11)12)91-69(101)53(28-19-22-34-78)85-73(105)60-29-23-35-92(60)75(107)59(40-46(9)10)90-65(97)50(79)41-49-24-15-14-16-25-49/h14-16,24-25,42-48,50-60,62H,17-23,26-41,76-79H2,1-13H3,(H2,80,95)(H,81,106)(H,82,96)(H,83,102)(H,84,98)(H,85,105)(H,86,103)(H,87,99)(H,88,100)(H,89,104)(H,90,97)(H,91,101)(H,93,94)/p+3/fC75H134N17O15/h76-79,81-91H,80H2/q+3
InChI_3D1S/C75H131N17O15/c1-42(2)36-55(63(80)95)86-71(103)57(38-44(5)6)88-68(100)54(30-31-61(93)94)84-66(98)52(27-18-21-33-77)83-70(102)56(37-43(3)4)89-72(104)58(39-45(7)8)87-67(99)51(26-17-20-32-76)82-64(96)48(13)81-74(106)62(47(11)12)91-69(101)53(28-19-22-34-78)85-73(105)60-29-23-35-92(60)75(107)59(40-46(9)10)90-65(97)50(79)41-49-24-15-14-16-25-49/h14-16,24-25,42-48,50-60,62H,17-23,26-41,76-79H2,1-13H3,(H2,80,95)(H,81,106)(H,82,96)(H,83,102)(H,84,98)(H,85,105)(H,86,103)(H,87,99)(H,88,100)(H,89,104)(H,90,97)(H,91,101)(H,93,94)/p+4/t48-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,62-/m0/s1
AuxInfo1/1/N:28,29,32,33,30,31,34,35,26,27,36,37,25,1,2,3,43,42,41,46,45,44,21,4,5,49,48,47,22,40,39,57,56,55,23,51,53,52,54,50,38,71,73,72,74,70,75,61,6,60,65,64,63,62,59,67,66,68,58,24,20,69,9,11,10,14,15,12,13,17,16,18,7,19,8,80,79,78,81,77,85,87,88,86,82,84,90,89,91,83,92,76,106,107,95,97,96,100,101,98,99,103,102,104,93,105,94/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(24,25)(93,94)/F:m/E:m/rA:241cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+N+N+NNNNNNNNNNNOOOOOOOOOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;;;;;;s21;s21;s7s22;;;;;;;;;;;;;;s6;s20;s39;;;;s41;s42;s43;s41;s42;s43;;;;;;s44;s45;s46;s8s50;s9s51;s10s38;s11s25;s12s40;s13s47;s14s48;s15s49;s16s52;s17s53;s18s54;s19;s26s27s50;s28s29s51;s30s31s52;s32s33s53;s34s35s54;s36s37s69;s8s23s24;s9;s55;s56;s57;s60;s7s63;s10s58;s16s59;s19s61;s14s62;s11s65;s17s64;s12s66;s15s68;s18s67;s13s69;d7;d8;d9;d10;d11;d12;d13;d14;d15;d16;d17;d18;d19;d20;s20;s1;s2;s3;s4;s5;s21;s21;s22;s22;s23;s23;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;s34;s35;s35;s35;s36;s36;s36;s37;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;s56;s57;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;s77;s77;s78;s78;s79;s79;s80;s80;s81;s81;s82;s83;s84;s85;s86;s87;s88;s89;s90;s91;s92;s78;s79;s80;s81;/rC:4.9784,8.7777,0;4.113,9.2789,0;4.9828,7.7777,0;3.2433,8.775,0;4.1131,7.2738,0;3.2389,7.7699,0;1.8142,1.8173,0;.4981,3.2926,0;7.9312,-14.1533,0;1.3607,5.526,0;2.0785,-1.6471,0;7.9365,-9.1533,0;2.4467,.4506,0;7.0732,-6.6524,0;3.9429,-3.1491,0;7.0678,-11.6524,0;5.5733,-6.5168,0;5.4409,-5.0167,0;1.2138,-.4141,0;10.9376,-8.1565,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.3454,-2.6452,0;3.5952,3.9313,0;3.9592,5.2979,0;9.9333,-12.1555,0;10.9323,-13.1565,0;5.07,-9.6503,0;4.0689,-10.6492,0;2.5722,-7.5136,0;1.5733,-6.5126,0;6.4441,-2.0178,0;5.4452,-1.0167,0;-.6509,.8199,0;-.2835,2.1856,0;1.7247,6.8926,0;9.9376,-8.1555,0;8.9376,-8.1544,0;5.0464,1.9478,0;7.0764,-3.6524,0;.9429,-3.1459,0;5.913,2.4469,0;8.0764,-3.6535,0;-.0571,-3.1448,0;4.1799,1.4487,0;7.0753,-4.6524,0;1.9429,-3.1469,0;2.2286,4.2952,0;8.9323,-13.1544,0;6.0689,-10.6513,0;3.5733,-6.5147,0;5.4431,-3.0167,0;6.7795,2.946,0;9.0764,-3.6545,0;-1.0571,-3.1438,0;1.3634,3.7939,0;7.9323,-13.1533,0;.8594,6.3912,0;1.2119,-2.1462,0;7.9376,-8.1533,0;3.3133,.9497,0;7.0742,-5.6524,0;2.9429,-3.148,0;7.0689,-10.6524,0;4.5733,-6.5158,0;5.442,-4.0167,0;.7147,.4524,0;3.0939,4.7966,0;9.9323,-13.1555,0;5.0689,-10.6503,0;2.5733,-6.5136,0;5.4441,-2.0167,0;.2156,1.319,0;.5008,1.5426,0;7.0646,-14.6524,0;7.6461,3.4451,0;10.0764,-3.6556,0;-2.0571,-3.1427,0;-.0058,5.8899,0;2.8142,1.8162,0;.8621,4.6592,0;7.9333,-12.1533,0;.7128,-1.2796,0;7.9387,-7.1533,0;2.944,-2.148,0;6.0742,-5.6513,0;7.07,-9.6524,0;4.442,-4.0156,0;4.5744,-5.5158,0;1.5812,.9515,0;1.3151,2.6838,0;-.3687,3.7913,0;8.7967,-14.6542,0;2.3607,5.5275,0;2.0795,-.6471,0;8.802,-9.6543,0;2.4457,-.5494,0;6.2066,-7.1515,0;4.4438,-2.2836,0;6.2013,-12.1515,0;6.0724,-7.3834,0;6.3064,-5.5176,0;2.2138,-.4152,0;11.4385,-7.291,0;11.4367,-9.0231,0;5.411,9.0284,0;4.113,9.7789,0;5.4166,7.529,0;2.8106,9.0256,0;4.1153,6.7738,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.5949,-3.0785,0;.0958,-2.212,0;-.0879,-2.8948,0;3.1626,3.6806,0;4.0279,4.182,0;3.8459,3.4987,0;4.2098,4.8653,0;3.7085,5.7305,0;4.3918,5.5486,0;9.4333,-12.1549,0;10.4333,-12.156,0;9.9339,-11.6555,0;10.9328,-12.6565,0;10.9317,-13.6565,0;11.4323,-13.1571,0;5.57,-9.6508,0;4.57,-9.6497,0;5.0705,-9.1503,0;4.0694,-10.1492,0;4.0684,-11.1492,0;3.5689,-10.6487,0;2.0722,-7.5131,0;3.0722,-7.5142,0;2.5717,-8.0136,0;1.5728,-7.0126,0;1.5738,-6.0126,0;1.0733,-6.5121,0;6.4436,-2.5178,0;6.4447,-1.5178,0;6.9441,-2.0183,0;4.9452,-1.0162,0;5.9452,-1.0172,0;5.4457,-.5167,0;-.9005,1.2532,0;-.4014,.3866,0;-1.0842,.5704,0;-.7167,1.936,0;.1498,2.4351,0;-.533,2.6188,0;1.474,7.3252,0;1.9753,6.4599,0;9.9381,-7.6555,0;9.9371,-8.6555,0;8.9381,-7.6544,0;8.9371,-8.6544,0;5.296,1.5145,0;4.7969,2.3811,0;7.0769,-3.1524,0;6.5764,-3.6519,0;.9434,-2.6459,0;.9424,-3.6459,0;5.6634,2.8802,0;6.1625,2.0136,0;8.0758,-4.1535,0;8.0769,-3.1535,0;-.0566,-2.6448,0;-.0576,-3.6448,0;4.4294,1.0155,0;3.9303,1.882,0;6.5753,-4.6519,0;7.5753,-4.6529,0;1.9424,-3.6469,0;1.9434,-2.6469,0;1.978,4.7279,0;2.4793,3.8626,0;8.9328,-12.6544,0;8.9317,-13.6544,0;6.0684,-11.1513,0;6.0694,-10.1513,0;3.5728,-7.0147,0;3.5738,-6.0147,0;4.9431,-3.0162,0;5.9431,-3.0172,0;6.53,3.3793,0;7.0291,2.5127,0;9.0758,-4.1545,0;9.0769,-3.1545,0;-1.0566,-2.6438,0;-1.0576,-3.6438,0;1.614,3.3613,0;7.4323,-13.1528,0;.6088,6.8239,0;1.4615,-2.5794,0;7.4376,-8.1528,0;3.5628,.5164,0;7.5742,-5.6529,0;2.9424,-3.648,0;7.5689,-10.6529,0;4.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DuplicatesCHEMBL5194525_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194525_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194525_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194525_p7.sdf