CompChem-Database: details for selected entry

CHEMBL5189352_p0 (2531416)

FormulaC52H85N11O12
MW1056.31
InChIKeyQHFQUGVPBGMKFV-IIQFLRAYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms160
Number_Heavy_Atoms75
Number_Rings2
Number_Bonds161
Rotat_Bonds44
Unbranched_Chain5
Chiral_Centers8
ONatoms23
HB_Donor13
HB_Acceptor12
OpenEye_HB_Donors15
OpenEye_HB_Acceptors12
Lipinski_HB_Donors13
Lipinski_HB_Acceptors23
Lipinski_Violations3
XLogP30
XLogP1.5
logP5.604
PSA375.23
MR282.938
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-617.72558
PM7_Total_Energy_ev-13132.68215
PM7_Electronic_Energy_ev-198068.25989
PM7_Dipole_Debye9.96527
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.785
PM7_LUMO_Energy_ev-0.439
PM7_COSMO_Area_square_ang921.67
PM7_COSMO_Volue_cubic_ang1399.51
PM7_Electron_Affinity_ev0.439
PM7_Ionization_Energy_ev8.785
PM7_Energy_Gap_ev8.346
PM7_Global_Hardness_ev4.173
PM7_Global_Softness_ev0.23963575365444525
PM7_Chemical_Potential_ev-4.612
PM7_Electronigativity_ev4.612
PM7_Back_Donation_Energy_ev-1.04325
PM7_Electrophilicity_ev2.5485914210400193
OPENEYE_Name(2~{S})-2-[[(2~{S})-6-amino-2-[[2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-3-(1~{H}-indol-3-yl)propanoyl]amino]-4-carboxy-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methyl-pentanoic acid
SMILESc1ccc2c(c1)c(c[nH]2)CC(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)O)CC(C)C)CCCCN)CC(C)C)C(C)C)C(C)C)CC(C)C)CCC(=O)O)N
Canonical_SMILESNCCCC[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)N)CCC(=O)O)CC(C)C)CC(C)C
InChI1/C52H85N11O12/c1-27(2)21-38(46(68)56-26-41(64)57-36(17-13-14-20-53)47(69)61-40(52(74)75)23-29(5)6)60-50(72)43(30(7)8)63-51(73)44(31(9)10)62-49(71)39(22-28(3)4)59-48(70)37(18-19-42(65)66)58-45(67)34(54)24-32-25-55-35-16-12-11-15-33(32)35/h11-12,15-16,25,27-31,34,36-40,43-44,55H,13-14,17-24,26,53-54H2,1-10H3,(H,56,68)(H,57,64)(H,58,67)(H,59,70)(H,60,72)(H,61,69)(H,62,71)(H,63,73)(H,65,66)(H,74,75)/f/h56-63,65,74H
InChI_3D1S/C52H85N11O12/c1-27(2)21-38(46(68)56-26-41(64)57-36(17-13-14-20-53)47(69)61-40(52(74)75)23-29(5)6)60-50(72)43(30(7)8)63-51(73)44(31(9)10)62-49(71)39(22-28(3)4)59-48(70)37(18-19-42(65)66)58-45(67)34(54)24-32-25-55-35-16-12-11-15-33(32)35/h11-12,15-16,25,27-31,34,36-40,43-44,55H,13-14,17-24,26,53-54H2,1-10H3,(H,56,68)(H,57,64)(H,58,67)(H,59,70)(H,60,72)(H,61,69)(H,62,71)(H,63,73)(H,65,66)(H,74,75)/t34-,36-,37-,38-,39-,40-,43-,44-/m0/s1
AuxInfo1/1/N:19,20,21,22,23,24,25,26,27,28,1,2,33,34,3,4,35,32,31,39,36,37,38,29,5,30,48,49,50,51,52,7,6,41,8,46,42,40,43,47,9,17,44,45,11,10,16,12,13,14,15,18,54,55,53,56,57,59,60,58,63,61,62,64,72,74,66,65,71,67,68,69,70,73,75/E:(1,2)(3,4)(5,6)(7,8)(9,10)(65,66)(74,75)/F:19,20,21,22,23,24,25,26,27,28,1,2,33,34,3,4,35,32,31,39,36,37,38,29,5,30,48,49,50,51,52,7,6,41,8,46,42,40,43,47,9,17,44,45,11,10,16,12,13,14,15,18,54,55,53,56,57,59,60,58,63,61,62,64,74,72,66,65,71,67,68,69,70,75,73/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:160cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;;;;;;;;;;;;;;;s7;s9;s17;s31;;s33;s33;;;;s34;s10s36;s11s29;s12s32;s13s37;s14;s15;s16s35;s18s38;s19s20s36;s21s22s37;s23s24s38;s25s26s44;s27s28s45;s5s8;s39;s41;s10s30;s9s46;s14s40;s11s42;s12s43;s13s45;s15s44;s16s47;d9;d10;d11;d12;d13;d14;d15;d16;d17;d18;s17;s18;s1;s2;s3;s4;s5;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;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s54;s55;s55;s56;s57;s58;s59;s60;s61;s62;s63;s74;s75;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;6.6664,2.6584,0;8.2625,.5483,0;3.6207,-3.1657,0;5.2168,-5.2758,0;7.5333,-3.9976,0;9.4668,-.3559,0;8.5626,-1.5603,0;4.4282,3.5084,0;2.0546,-5.2517,0;2.9149,5.3637,0;11.0131,2.1084,0;10.9392,3.5207,0;9.0934,-6.7482,0;9.0195,-5.3359,0;5.2871,6.904,0;4.517,8.0901,0;11.6962,-2.3634,0;11.6222,-.9512,0;7.9674,-3.7156,0;9.3797,-3.6417,0;3.0028,-1.2636,0;6.9754,1.7073,0;3.0057,-4.9427,0;3.9567,-4.6337,0;7.2815,4.4353,0;8.2325,4.7443,0;6.3304,4.1264,0;9.6008,2.0345,0;7.6072,-5.4098,0;4.101,6.1339,0;9.1836,5.0533,0;8.9317,1.2914,0;3.3117,-2.2146,0;4.9078,-4.3247,0;6.8641,-4.7407,0;10.2099,-1.0251,0;7.8935,-2.3034,0;5.3793,3.8174,0;3.8931,5.1557,0;10.27,2.7776,0;8.3503,-6.079,0;4.309,7.112,0;10.953,-1.6943,0;8.6366,-2.9725,0;2.6938,1.3169,0;10.1347,5.3622,0;2.3607,-2.5236,0;7.2844,.7562,0;5.6883,2.8663,0;9.6748,.6222,0;4.5988,-3.3737,0;6.1949,-5.4838,0;7.2243,-3.0465,0;9.5408,-1.7682,0;3.6851,4.1776,0;7.3356,3.4015,0;8.5715,-.4028,0;2.9515,-3.9088,0;4.5476,-6.0189,0;8.5114,-4.2055,0;8.5157,-.6649,0;8.2537,-.6092,0;4.2203,2.5303,0;1.3115,-4.5825,0;2.606,6.3148,0;1.8466,-6.2298,0;2.2458,4.6206,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;10.6785,1.7369,0;11.3477,2.48,0;11.3847,1.7738,0;11.3107,3.1861,0;10.5676,3.8553,0;11.2737,3.8923,0;9.428,-6.3766,0;8.7588,-7.1197,0;9.465,-7.0828,0;9.391,-5.6705,0;8.6479,-5.0013,0;9.3541,-4.9643,0;5.1832,6.415,0;5.3911,7.3931,0;5.7762,6.8001,0;5.006,7.9862,0;4.0279,8.1941,0;4.6209,8.5792,0;12.0307,-1.9919,0;11.3616,-2.735,0;12.0677,-2.698,0;11.9938,-1.2857,0;11.2507,-.6166,0;11.9568,-.5796,0;7.5958,-3.3811,0;8.339,-4.0502,0;7.6328,-4.0872,0;9.7143,-3.2701,0;9.7512,-3.9763,0;9.0451,-4.0133,0;2.5272,-1.4181,0;3.4783,-1.1091,0;7.4509,1.8618,0;6.4999,1.5528,0;2.8512,-4.4672,0;3.1602,-5.4182,0;3.8023,-4.1582,0;4.1112,-5.1093,0;7.4359,3.9598,0;7.127,4.9109,0;8.078,5.2198,0;8.387,4.2688,0;6.4849,3.6508,0;6.1759,4.6019,0;9.9724,1.6999,0;9.2293,2.3691,0;7.2726,-5.7814,0;7.9418,-5.0383,0;4.5901,6.0299,0;3.612,6.2378,0;9.0291,5.5288,0;9.3381,4.5777,0;8.5601,1.6259,0;3.7873,-2.0602,0;5.3834,-4.1703,0;6.4925,-4.4061,0;10.5445,-.6535,0;7.5219,-1.9688,0;5.2248,4.2929,0;4.3822,5.0517,0;9.8984,3.1122,0;8.0157,-6.4506,0;3.8199,7.216,0;10.6185,-2.0658,0;8.9712,-2.601,0;2.8483,1.7924,0;10.2386,5.8513,0;10.5062,5.0277,0;1.9891,-2.189,0;2.2567,-3.0127,0;6.9498,.3847,0;5.3537,2.4948,0;10.1503,.7767,0;4.9334,-3.0021,0;6.3494,-5.9593,0;6.7352,-2.9425,0;9.6952,-2.2438,0;3.2096,4.0231,0;2.2182,-6.5644,0;1.7567,4.7245,0;
DuplicatesCHEMBL5189352_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189352_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189352_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189352_p0.sdf