CompChem-Database: details for selected entry

CHEMBL5197801_p7 (2540696)

FormulaC64H88N12O15S2
MW1329.59
InChIKeyGXTDGIWJCOCPGX-KNHAROMXNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms182
Number_Heavy_Atoms93
Number_Rings4
Number_Bonds185
Rotat_Bonds51
Unbranched_Chain4
Chiral_Centers11
ONatoms27
HB_Donor15
HB_Acceptor15
OpenEye_HB_Donors18
OpenEye_HB_Acceptors13
Lipinski_HB_Donors14
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP0.92
logP4.659
PSA507.02
MR350.037
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-635.44509
PM7_Total_Energy_ev-16071.58796
PM7_Electronic_Energy_ev-244319.98986
PM7_Dipole_Debye7.10923
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.457
PM7_LUMO_Energy_ev-0.463
PM7_COSMO_Area_square_ang1157.81
PM7_COSMO_Volue_cubic_ang1668.83
PM7_Electron_Affinity_ev0.463
PM7_Ionization_Energy_ev8.457
PM7_Energy_Gap_ev7.994
PM7_Global_Hardness_ev3.997
PM7_Global_Softness_ev0.2501876407305479
PM7_Chemical_Potential_ev-4.46
PM7_Electronigativity_ev4.46
PM7_Back_Donation_Energy_ev-0.99925
PM7_Electrophilicity_ev2.4883162371778833
OPENEYE_Name(3~{S})-4-[[(1~{S})-1-[[(1~{S})-3-amino-1-[[(1~{S})-2-[[(1~{S})-2-[[(1~{S})-1-[[(1~{S})-2-[[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-2-oxo-1-(2-thienylmethyl)ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-methyl-butyl]amino]-3-[[(2~{S},3~{S})-2-[[(2~{S})-2-azaniumyl-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxo-butanoate
SMILESc1ccc(cc1)CC(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)CCSC)Cc2ccc(cc2)O)C(C)C)Cc3cccs3)Cc4ccc(cc4)O)CC(=O)N)CC(C)C)CC(=O)[O-])C(C)CC)[NH3+]
Canonical_SMILESCSCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](Cc1ccccc1)[NH3+])CC(=O)O)CC(C)C)CC(=O)N)Cc1ccc(cc1)O)Cc1cccs1)Cc1ccc(cc1)O
InChI1/C64H88N12O15S2/c1-8-36(6)54(76-56(83)43(65)28-37-13-10-9-11-14-37)64(91)74-50(33-52(80)81)61(88)69-45(27-34(2)3)57(84)72-49(32-51(66)79)60(87)70-46(29-38-16-20-40(77)21-17-38)59(86)71-48(31-42-15-12-25-93-42)62(89)75-53(35(4)5)63(90)73-47(30-39-18-22-41(78)23-19-39)58(85)68-44(55(67)82)24-26-92-7/h9-23,25,34-36,43-50,53-54,77-78H,8,24,26-33,65H2,1-7H3,(H2,66,79)(H2,67,82)(H,68,85)(H,69,88)(H,70,87)(H,71,86)(H,72,84)(H,73,90)(H,74,91)(H,75,89)(H,76,83)(H,80,81)/f/h65,68-76H,66-67H2
InChI_3D1S/C64H88N12O15S2/c1-8-36(6)54(76-56(83)43(65)28-37-13-10-9-11-14-37)64(91)74-50(33-52(80)81)61(88)69-45(27-34(2)3)57(84)72-49(32-51(66)79)60(87)70-46(29-38-16-20-40(77)21-17-38)59(86)71-48(31-42-15-12-25-93-42)62(89)75-53(35(4)5)63(90)73-47(30-39-18-22-41(78)23-19-39)58(85)68-44(55(67)82)24-26-92-7/h9-23,25,34-36,43-50,53-54,77-78H,8,24,26-33,65H2,1-7H3,(H2,66,79)(H2,67,82)(H,68,85)(H,69,88)(H,70,87)(H,71,86)(H,72,84)(H,73,90)(H,74,91)(H,75,89)(H,76,83)(H,80,81)/p+1/t36-,43-,44-,45-,46-,47-,48-,49-,50-,53-,54-/m0/s1
AuxInfo1/1/N:35,36,37,38,39,40,41,48,1,2,3,4,5,6,15,9,10,7,8,13,14,11,12,49,16,51,50,42,44,43,45,46,47,62,63,64,17,19,18,21,20,22,53,52,59,55,54,56,57,58,23,34,60,61,24,25,31,26,27,29,30,28,32,33,67,65,66,68,74,69,71,72,70,73,76,75,90,89,77,88,91,78,79,85,80,81,83,84,82,86,87,93,92/E:(2,3)(4,5)(10,11)(13,14)(16,17)(18,19)(20,21)(22,23)(80,81)/F:m/E:m/rA:181cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNNNNNNOOOOOOOOOOOOOOO-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;;;d7;s8;d9;s10;s4;d4;d5s6;s7d8;s9d10;s11d12;s13d14;d15;;;;;;;;;;;;;;;;;;;;s17;s18;s19;s22;s23;s34;s35;;;s49;s24s49;s25s42;s26s43;s27s44;s28s45;s29s46;s30s47;s31s50;s32;s33;s36s37s50;s38s39s60;s40s48s61;s23;s24;s53;s26s52;s29s55;s32s54;s27s56;s31s57;s33s58;s30s59;s25s61;s28s60;d23;d24;d25;d26;d27;d28;d29;d30;d31;d32;d33;d34;s20;s21;s34;s16s22;s41s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s65;s66;s66;s67;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;s89;s90;s67;/rC:-6.1051,8.5253,0;-6.3172,7.5481,0;-5.1545,8.8358,0;;-5.5712,6.8744,0;-4.4084,8.1621,0;9.2864,5.4882,0;7.5898,5.8513,0;2.1629,7.2671,0;.5121,6.7332,0;9.4968,6.4711,0;7.8002,6.8342,0;1.8536,8.2235,0;.2028,7.6897,0;1.0015,0,0;-.3065,.9518,0;-4.613,7.178,0;8.334,5.1832,0;1.4905,6.5268,0;8.7547,7.1491,0;.872,8.4397,0;1.3133,.9518,0;3.4025,.6141,0;9.7075,.9357,0;-3.2421,4.5928,0;7.7061,2.2497,0;2.6444,2.9587,0;4.8814,2.1056,0;4.0304,3.5477,0;1.512,4.8353,0;2.5355,3.7306,0;6.2674,2.6946,0;-.8782,4.9726,0;.6978,6.9179,0;-3.5589,2.0037,0;5.2883,5.2871,0;5.2162,6.6994,0;5.9313,.484,0;7.1904,-.1599,0;-1.4763,2.818,0;13.2058,3.1179,0;-3.3141,6.0052,0;8.1247,4.2054,0;2.029,4.8617,0;2.9784,1.4902,0;3.6118,1.592,0;.0276,6.1757,0;-2.8887,2.7459,0;10.3513,2.1949,0;3.8759,5.215,0;11.3028,2.5026,0;9.3998,1.8872,0;-3.9843,5.263,0;7.9154,3.2275,0;2.3367,3.9102,0;3.9299,1.7979,0;3.8211,2.5698,0;.7698,5.5055,0;3.2057,4.4728,0;6.5751,1.7431,0;-1.5484,4.2304,0;4.5461,5.9572,0;6.8828,.7916,0;-2.2186,3.4881,0;4.1447,-.056,0;9.0373,.1935,0;-4.6545,4.5208,0;8.4483,1.5795,0;3.2882,4.2179,0;6.9376,3.4368,0;3.6222,2.7494,0;2.8432,2.7791,0;.0996,4.7633,0;2.4635,5.143,0;-2.2906,4.9005,0;5.6236,1.4354,0;2.451,.3065,0;10.6854,.7264,0;-3.4514,3.615,0;6.7546,1.942,0;1.9742,2.2165,0;5.0907,3.0835,0;4.9819,3.8554,0;1.3027,3.8575,0;1.5577,3.9399,0;5.2895,2.9039,0;-1.1859,5.924,0;1.6756,6.7086,0;8.964,8.127,0;.5643,9.3911,0;.3901,7.8693,0;.5008,1.5426,0;12.2543,2.8102,0;-6.4762,8.8604,0;-6.7932,7.3949,0;-5.0506,9.3249,0;-.2944,-.4041,0;-5.6772,6.3858,0;-3.9331,8.3174,0;9.657,5.1526,0;7.1143,5.6968,0;2.6517,7.1617,0;.1775,6.3616,0;9.973,6.6236,0;7.4281,7.1682,0;2.1898,8.5936,0;-.2865,7.7929,0;1.2949,-.4049,0;-.7821,1.1061,0;-3.93,2.3388,0;-3.1878,1.6686,0;-3.894,1.6326,0;4.9532,4.916,0;5.6234,5.6582,0;5.6594,4.952,0;5.5873,6.3644,0;4.8451,7.0345,0;5.5513,7.0705,0;6.0851,.0082,0;5.7774,.9597,0;5.4555,.3301,0;6.7147,-.3137,0;7.6662,-.006,0;7.3443,-.6356,0;-1.1413,3.1891,0;-1.8114,2.4469,0;-1.1052,2.4829,0;13.0519,3.5937,0;13.3596,2.6422,0;13.6815,3.2718,0;-2.943,5.6701,0;-2.979,6.3763,0;7.6358,4.31,0;8.6136,4.1008,0;1.5532,4.7078,0;2.5047,5.0155,0;2.8246,1.966,0;3.1322,1.0145,0;3.1229,1.6966,0;4.1007,1.4874,0;-.3075,5.8046,0;-.3435,6.5107,0;-2.5176,2.4109,0;-3.2598,3.081,0;10.1975,2.6706,0;10.5052,1.7191,0;4.247,4.8799,0;3.5048,5.5501,0;11.4567,2.0268,0;11.149,2.9783,0;9.246,2.3629,0;-4.3554,5.5981,0;8.4043,3.1229,0;1.8609,3.7563,0;4.0837,1.3222,0;4.31,2.4652,0;1.1049,5.8766,0;3.5768,4.1377,0;7.0508,1.897,0;-1.1773,3.8953,0;4.175,6.2923,0;7.3585,.9455,0;-2.5897,3.8232,0;4.0401,-.545,0;4.6205,.0978,0;8.5484,.2981,0;9.1912,-.2822,0;-4.2834,4.1857,0;-5.0256,4.8559,0;8.3437,1.0906,0;3.3928,4.7068,0;6.7837,3.9126,0;3.9573,3.1205,0;2.5081,2.408,0;.2535,4.2875,0;2.5682,5.6319,0;-2.1859,5.3895,0;5.5189,.9465,0;9.4398,8.2808,0;.8994,9.7622,0;-4.9895,4.1497,0;
DuplicatesCHEMBL5197801_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197801_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197801_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197801_p7.sdf