CompChem-Database: details for selected entry

CHEMBL5194525_p0 (2537140)

FormulaC75H131N17O15
MW1510.97
InChIKeyZSKCXPPAVFPFSQ-PWIXLPCGNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms238
Number_Heavy_Atoms107
Number_Rings2
Number_Bonds239
Rotat_Bonds65
Unbranched_Chain5
Chiral_Centers13
ONatoms32
HB_Donor17
HB_Acceptor15
OpenEye_HB_Donors22
OpenEye_HB_Acceptors18
Lipinski_HB_Donors17
Lipinski_HB_Acceptors32
Lipinski_Violations3
XLogP30
XLogP2.7
logP8.263
PSA524.88
MR411.709
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-838.74212
PM7_Total_Energy_ev-18585.41432
PM7_Electronic_Energy_ev-359104.28613
PM7_Dipole_Debye6.83476
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.478
PM7_LUMO_Energy_ev0.201
PM7_COSMO_Area_square_ang1315.72
PM7_COSMO_Volue_cubic_ang2017.21
PM7_Electron_Affinity_ev-0.201
PM7_Ionization_Energy_ev9.478
PM7_Energy_Gap_ev9.679
PM7_Global_Hardness_ev4.8395
PM7_Global_Softness_ev0.20663291662361813
PM7_Chemical_Potential_ev-4.6385
PM7_Electronigativity_ev4.6385
PM7_Back_Donation_Energy_ev-1.209875
PM7_Electrophilicity_ev2.222924088232255
OPENEYE_Name(4~{S})-4-[[(2~{S})-6-amino-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-6-amino-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-6-amino-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-amino-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-pentanoic acid
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)CCCCN)CC(C)C)CC(C)C)CCCCN)C)C(C)C)CCCCN)CC(C)C)N
Canonical_SMILESNCCCC[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)CCCCN)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)N)CC(C)C)CCCCN)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)/f/h81-91,93H,80H2
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)/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:28,29,32,33,30,31,34,35,26,27,36,37,25,1,2,3,43,42,41,46,45,44,21,4,5,49,48,47,22,40,39,57,56,55,23,51,53,52,54,50,38,71,73,72,74,70,75,61,6,60,65,64,63,62,59,67,66,68,58,24,20,69,9,11,10,14,15,12,13,17,16,18,7,19,8,80,79,78,81,77,85,87,88,86,82,84,90,89,91,83,92,76,107,106,95,97,96,100,101,98,99,103,102,104,93,105,94/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(24,25)/rA:238cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s107;/rC:2.1273,9.8663,0;2.6311,9.0025,0;1.1272,9.8677,0;2.1298,8.1312,0;.626,8.9964,0;1.1247,8.1237,0;1.8142,1.8173,0;.4981,3.2926,0;2.0321,-11.5131,0;-.3713,5.5233,0;2.1748,-3.2812,0;-2.198,-9.6425,0;2.4467,.4506,0;-1.8294,-7.2769,0;.8081,-3.9137,0;.1677,-10.0111,0;-1.194,-5.9116,0;.1727,-5.279,0;2.8102,-1.9158,0;-4.9292,-8.9076,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4438,-2.2793,0;-2.6009,3.9218,0;-2.969,5.2873,0;.03,-13.5109,0;1.0289,-14.512,0;-1.9329,-12.3749,0;-3.2986,-12.0074,0;1.1698,-8.0122,0;.8023,-9.3778,0;-1.9229,-2.9108,0;-3.2893,-3.2754,0;4.6776,-.6858,0;5.0422,-2.0522,0;.626,7.2569,0;-4.0627,-8.4085,0;-3.1961,-7.9094,0;5.0464,1.9478,0;-4.4259,-5.7741,0;2.3054,-6.5134,0;5.913,2.4469,0;-5.2914,-5.2732,0;2.8044,-7.3799,0;4.1799,1.4487,0;-3.5604,-6.2751,0;1.8063,-5.6468,0;-1.2355,4.2899,0;1.031,-12.512,0;-1.5655,-11.0092,0;-.1958,-7.6447,0;-1.5583,-4.2772,0;6.7795,2.946,0;-6.1569,-4.7723,0;3.3035,-8.2465,0;-.3687,3.7913,0;1.0321,-11.512,0;.1274,6.3901,0;1.3093,-2.7802,0;-2.6971,-8.776,0;3.3133,.9497,0;-2.6949,-6.776,0;1.3072,-4.7802,0;-.6989,-10.5102,0;-.6949,-6.7781,0;-.6928,-4.7781,0;3.3112,-1.0503,0;-2.1022,4.7886,0;1.03,-13.512,0;-2.432,-11.5083,0;.3032,-8.5112,0;-2.4238,-3.7763,0;4.1767,-1.5512,0;.5008,1.5426,0;2.533,-10.6476,0;7.6461,3.4451,0;-7.0224,-4.2714,0;3.8026,-9.113,0;-.7394,6.8888,0;2.8142,1.8162,0;.13,4.6581,0;1.0332,-10.512,0;1.8102,-1.9148,0;-1.8305,-8.2769,0;2.1738,-4.2812,0;-2.194,-5.9105,0;-1.198,-9.6436,0;-.1919,-3.9126,0;.1716,-6.279,0;2.4457,-.5494,0;1.3151,2.6838,0;1.3634,3.7939,0;2.5312,-12.3796,0;-1.3713,5.5218,0;3.0414,-2.7821,0;-2.6989,-10.508,0;1.5812,.9515,0;-.9629,-6.7778,0;1.309,-3.0482,0;.1687,-9.0111,0;-.6931,-5.0461,0;1.0393,-4.78,0;3.3093,-2.7824,0;-5.7947,-8.4067,0;-4.9303,-9.9076,0;2.3766,10.2997,0;3.1311,9.0039,0;.8772,10.3006,0;2.3818,7.6993,0;.126,8.9971,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.6943,-1.8466,0;.1934,-2.7121,0;.0111,-2.0289,0;-3.0343,4.1712,0;-2.1675,3.6725,0;-2.8503,3.4884,0;-3.2184,4.8539,0;-2.7197,5.7207,0;-3.4024,5.5366,0;.0305,-13.0109,0;.0294,-14.0109,0;-.47,-13.5104,0;1.5289,-14.5125,0;.5289,-14.5115,0;1.0284,-15.012,0;-1.4997,-12.1253,0;-2.3662,-12.6244,0;-1.6834,-12.8082,0;-3.049,-12.4407,0;-3.5481,-11.5741,0;-3.7319,-12.2569,0;1.4193,-8.4454,0;.9202,-7.5789,0;1.6031,-7.7626,0;.369,-9.6273,0;1.2356,-9.1283,0;1.0518,-9.8111,0;-1.4901,-3.1612,0;-2.3556,-2.6603,0;-1.6724,-2.478,0;-3.0388,-2.8426,0;-3.5397,-3.7081,0;-3.722,-3.0249,0;5.1103,-.9362,0;4.2448,-.4353,0;4.928,-.253,0;4.7917,-2.4849,0;5.2926,-1.6194,0;5.4749,-2.3026,0;1.0594,7.0076,0;.1926,7.5062,0;-4.3122,-7.9752,0;-3.8132,-8.8418,0;-2.7629,-7.6599,0;-3.4457,-7.4762,0;5.296,1.5145,0;4.7969,2.3811,0;-4.6764,-6.2069,0;-4.1755,-5.3414,0;1.8721,-6.7629,0;2.7386,-6.2638,0;6.1625,2.0136,0;5.6634,2.8802,0;-5.0409,-4.8405,0;-5.5419,-5.706,0;3.2377,-7.1304,0;2.3712,-7.6295,0;4.4294,1.0155,0;3.9303,1.882,0;-3.8109,-6.7078,0;-3.31,-5.8423,0;1.373,-5.8963,0;2.2396,-5.3973,0;-.9861,4.7233,0;-1.4848,3.8566,0;.53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DuplicatesCHEMBL5194525_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194525_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194525_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194525_p0.sdf