CompChem-Database: details for selected entry

CHEMBL5197801_p0 (2540695)

FormulaC64H88N12O15S2
MW1329.59
InChIKeyGXTDGIWJCOCPGX-BRMPHLAPNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms181
Number_Heavy_Atoms93
Number_Rings4
Number_Bonds184
Rotat_Bonds51
Unbranched_Chain4
Chiral_Centers11
ONatoms27
HB_Donor15
HB_Acceptor15
OpenEye_HB_Donors18
OpenEye_HB_Acceptors13
Lipinski_HB_Donors15
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP0.21
logP6.0761
PSA505.4
MR348.779
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-661.5939
PM7_Total_Energy_ev-16072.6018
PM7_Electronic_Energy_ev-245933.56366
PM7_Dipole_Debye8.11222
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.475
PM7_LUMO_Energy_ev-0.242
PM7_COSMO_Area_square_ang1129.45
PM7_COSMO_Volue_cubic_ang1691.47
PM7_Electron_Affinity_ev0.242
PM7_Ionization_Energy_ev8.475
PM7_Energy_Gap_ev8.233
PM7_Global_Hardness_ev4.1165
PM7_Global_Softness_ev0.24292481476982875
PM7_Chemical_Potential_ev-4.3585
PM7_Electronigativity_ev4.3585
PM7_Back_Donation_Energy_ev-1.029125
PM7_Electrophilicity_ev2.30736332442609
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-amino-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxo-butanoic acid
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)N
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)N)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/h68-76,80H,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)/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:35,36,37,38,39,40,41,48,1,2,3,4,5,6,15,9,10,7,8,13,14,11,12,49,16,51,50,42,44,43,45,46,47,62,63,64,17,19,18,21,20,22,53,52,59,55,54,56,57,58,23,34,60,61,24,25,31,26,27,29,30,28,32,33,67,65,66,68,74,69,71,72,70,73,76,75,90,89,77,91,88,78,79,85,80,81,83,84,82,86,87,93,92/E:(2,3)(4,5)(10,11)(13,14)(16,17)(18,19)(20,21)(22,23)/rA:181cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s91;/rC:19.9945,3.9751,0;19.3264,3.231,0;19.6895,4.9275,0;;18.3435,3.4413,0;18.7066,5.1379,0;1.9965,-6.0407,0;3.6473,-5.5069,0;5.0439,3.6101,0;3.393,3.0762,0;2.3057,-6.9972,0;3.9566,-6.4634,0;4.7346,4.5665,0;3.0838,4.0327,0;1.0015,0,0;-.3065,.9518,0;18.0286,4.3959,0;2.6688,-5.3005,0;4.3715,2.8698,0;3.2874,-7.2133,0;3.753,4.7827,0;1.3133,.9518,0;7.9453,-.0566,0;-.6445,-2.3087,0;15.095,5.0237,0;1.7458,-2.446,0;4.2662,-.0545,0;2.8802,-.6435,0;6.3784,1.5387,0;11.6688,1.4291,0;9.0236,1.4839,0;3.2142,-2.1119,0;13.7811,3.0223,0;13.2356,-.1662,0;15.6556,.4756,0;10.3112,4.0023,0;9.052,4.6461,0;5.4249,-2.4481,0;6.0687,-1.1889,0;15.9917,2.6862,0;-2.583,-5.9477,0;17.0507,4.6052,0;2.3611,-4.349,0;4.91,1.2047,0;2.2648,1.2595,0;7.6376,.8949,0;12.928,.7853,0;15.3479,1.427,0;-.5724,-3.7211,0;9.6674,2.7431,0;-1.2426,-4.4633,0;.0977,-2.9789,0;16.0729,4.8144,0;2.0534,-3.3975,0;5.2177,.2532,0;2.5725,.308,0;7.3299,1.8464,0;12.6203,1.7368,0;9.9751,1.7916,0;4.1657,-1.8043,0;14.7325,3.33,0;9.3597,3.6946,0;5.1172,-1.4966,0;15.0402,2.3785,0;7.2751,-.7988,0;-1.596,-2.6164,0;16.2822,5.7923,0;.7679,-2.2367,0;6.1691,.5609,0;3.0049,-3.0898,0;3.524,.6157,0;8.2814,2.1541,0;13.5718,2.0445,0;10.9266,2.0993,0;14.4249,4.2815,0;3.858,-.8528,0;8.9231,-.2658,0;-.4352,-1.3309,0;14.7873,5.9752,0;2.4159,-1.7038,0;4.0569,-1.0323,0;2.21,-1.3857,0;5.6362,2.2089,0;11.4595,.4513,0;8.8143,.5061,0;2.472,-1.4418,0;13.0388,3.6925,0;14.2135,-.3755,0;3.5951,-8.1648,0;3.4453,5.7341,0;12.5655,-.9084,0;.5008,1.5426,0;-1.9128,-5.2055,0;20.4834,3.8705,0;19.481,2.7554,0;20.0252,5.2982,0;-.2944,-.4041,0;18.0095,3.0692,0;18.5542,5.6141,0;1.5077,-5.9354,0;3.9818,-5.1353,0;5.5326,3.5047,0;3.0585,2.7046,0;1.9696,-7.3673,0;4.4458,-6.5666,0;5.0708,4.9366,0;2.5945,4.1359,0;1.2949,-.4049,0;-.7821,1.1061,0;15.1798,.3217,0;16.1313,.6294,0;15.8094,-.0002,0;10.1574,4.478,0;10.4651,3.5265,0;10.787,4.1561,0;8.5763,4.4922,0;9.5278,4.7999,0;8.8982,5.1218,0;5.9006,-2.2942,0;4.9491,-2.6019,0;5.5787,-2.9238,0;5.9148,-.7132,0;6.2225,-1.6646,0;6.5444,-1.0351,0;16.1456,2.2105,0;15.8379,3.162,0;16.4675,2.8401,0;-2.9541,-5.6127,0;-2.2119,-6.2828,0;-2.918,-6.3188,0;16.9461,4.1162,0;17.1554,5.0941,0;1.8854,-4.5028,0;2.8369,-4.1951,0;4.4342,1.0508,0;5.3857,1.3585,0;2.7405,1.4133,0;2.1109,1.7352,0;7.1619,.7411,0;8.1133,1.0488,0;12.4522,.6315,0;13.4037,.9392,0;15.8237,1.5809,0;14.8722,1.2732,0;-.9436,-3.386,0;-.2013,-4.0562,0;10.1432,2.8969,0;9.1917,2.5893,0;-1.6137,-4.1282,0;-.8715,-4.7984,0;.4688,-3.314,0;15.9682,4.3255,0;1.5777,-3.5513,0;5.3715,-.2226,0;2.0967,.1542,0;7.1761,2.3222,0;12.4664,2.2125,0;10.1289,1.3159,0;4.3195,-2.28,0;15.2083,3.4839,0;8.884,3.5407,0;4.9633,-1.0208,0;14.5645,2.2247,0;6.7862,-.6941,0;7.429,-1.2745,0;-1.9671,-2.2813,0;-1.7006,-3.1054,0;15.9111,6.1274,0;16.7579,5.9461,0;.6141,-1.761,0;6.5402,.2258,0;3.376,-3.4249,0;3.6286,1.1046,0;8.386,2.643,0;13.9429,1.7094,0;11.0312,2.5882,0;13.9359,4.3862,0;4.1931,-.4817,0;3.26,-8.5359,0;3.7804,6.1052,0;12.7193,-1.3841,0;
DuplicatesCHEMBL5197801_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197801_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197801_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197801_p0.sdf