CompChem-Database: details for selected entry

CHEMBL5192222_p0 (2534595)

FormulaC48H82N12O16
MW1083.25
InChIKeyNQEJDXWZOONROE-UWGJPRETNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms158
Number_Heavy_Atoms76
Number_Rings1
Number_Bonds158
Rotat_Bonds46
Unbranched_Chain5
Chiral_Centers12
ONatoms28
HB_Donor14
HB_Acceptor16
OpenEye_HB_Donors17
OpenEye_HB_Acceptors15
Lipinski_HB_Donors14
Lipinski_HB_Acceptors28
Lipinski_Violations3
XLogP30
XLogP-3.44
logP1.8116
PSA460.14
MR275.398
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-798.10575
PM7_Total_Energy_ev-13969.54528
PM7_Electronic_Energy_ev-181746.69108
PM7_Dipole_Debye7.3281
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.472
PM7_LUMO_Energy_ev0.399
PM7_COSMO_Area_square_ang1061.14
PM7_COSMO_Volue_cubic_ang1351.8
PM7_Electron_Affinity_ev-0.399
PM7_Ionization_Energy_ev9.472
PM7_Energy_Gap_ev9.871
PM7_Global_Hardness_ev4.9355
PM7_Global_Softness_ev0.20261371694863742
PM7_Chemical_Potential_ev-4.5365
PM7_Electronigativity_ev4.5365
PM7_Back_Donation_Energy_ev-1.233875
PM7_Electrophilicity_ev2.08487815317597
OPENEYE_Name(2~{S})-1-[(2~{S})-2-[[(2~{S})-4-amino-2-[[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{S})-3-carboxy-2-[[(2~{S})-2-[[(2~{S})-2,6-diaminohexanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxo-butanoyl]amino]-3-carboxy-propanoyl]pyrrolidine-2-carboxylic acid
SMILESC(=O)(C1CCCN1C(=O)C(CC(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(C(C)CC)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)C(CC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)N)O
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[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)CC(=O)O)CC(=O)N)[C@H](CC)C)C)C(C)C)[C@H](CC)C)CC(=O)O)C(C)C)N
InChI1/C48H82N12O16/c1-10-24(7)37(45(72)53-28(19-32(51)61)41(68)55-30(21-34(64)65)47(74)60-18-14-16-31(60)48(75)76)58-39(66)26(9)52-43(70)35(22(3)4)57-46(73)38(25(8)11-2)59-42(69)29(20-33(62)63)54-44(71)36(23(5)6)56-40(67)27(50)15-12-13-17-49/h22-31,35-38H,10-21,49-50H2,1-9H3,(H2,51,61)(H,52,70)(H,53,72)(H,54,71)(H,55,68)(H,56,67)(H,57,73)(H,58,66)(H,59,69)(H,62,63)(H,64,65)(H,75,76)/f/h52-59,62,64,75H,51H2
InChI_3D1S/C48H82N12O16/c1-10-24(7)37(45(72)53-28(19-32(51)61)41(68)55-30(21-34(64)65)47(74)60-18-14-16-31(60)48(75)76)58-39(66)26(9)52-43(70)35(22(3)4)57-46(73)38(25(8)11-2)59-42(69)29(20-33(62)63)54-44(71)36(23(5)6)56-40(67)27(50)15-12-13-17-49/h22-31,35-38H,10-21,49-50H2,1-9H3,(H2,51,61)(H,52,70)(H,53,72)(H,54,71)(H,55,68)(H,56,67)(H,57,73)(H,58,66)(H,59,69)(H,62,63)(H,64,65)(H,75,76)/t24-,25-,26-,27-,28-,29-,30-,31-,35-,36-,37-,38-/m0/s1
AuxInfo1/1/N:18,19,21,22,23,24,25,26,20,30,31,32,33,14,34,15,35,16,27,29,28,45,46,47,48,38,40,37,39,36,17,3,13,12,42,43,41,44,5,7,4,6,9,10,8,11,2,1,51,52,50,55,54,56,53,59,60,57,58,49,63,73,76,72,75,65,67,64,66,69,70,68,71,62,61,74/E:(3,4)(5,6)(62,63)(64,65)(75,76)/F:18,19,21,22,23,24,25,26,20,30,31,32,33,14,34,15,35,16,27,29,28,45,46,47,48,38,40,37,39,36,17,3,13,12,42,43,41,44,5,7,4,6,9,10,8,11,2,1,51,52,50,55,54,56,53,59,60,57,58,49,63,76,73,75,72,65,67,64,66,69,70,68,71,62,74,61/E:(3,4)(5,6)/rA:158cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s14;s14;s1s15;;;;;;;;;;s3;s12;s13;s18;s19;;s32;s32;s33;s2s28;s4s27;s5s20;s6s29;s7s34;s8;s9;s10;s11;s21s22s42;s23s24s43;s25s30s41;s26s31s44;s2s16s17;s3;s35;s40;s4s36;s8s37;s9s38;s10s39;s5s41;s6s44;s7s43;s11s42;d1;d2;d3;d4;d5;d6;d7;d8;d9;d10;d11;d12;d13;s1;s12;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;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;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s50;s50;s51;s51;s52;s52;s53;s54;s55;s56;s57;s58;s59;s60;s74;s75;s76;/rC:2.9108,.2372,0;.4981,3.2926,0;-1.634,2.0573,0;-.1379,4.6577,0;-2.141,6.6546,0;-6.6028,5.1837,0;-10.0711,7.9104,0;-1.5049,5.2895,0;-4.3717,5.7852,0;-9.2017,5.6797,0;-5.2359,4.5518,0;3.0939,4.7966,0;-8.467,3.9488,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.7771,8.0227,0;-7.2306,1.0846,0;-3.1383,4.921,0;-5.6066,7.6493,0;-6.9721,7.2812,0;-11.4339,5.8103,0;-11.0658,4.4448,0;1.0909,6.7935,0;-5.3664,2.3195,0;-1.1353,2.9241,0;2.2286,4.2952,0;-7.9683,4.8156,0;-.2757,7.1574,0;-6.7319,1.9514,0;-8.5751,10.5108,0;-8.0764,11.3776,0;-9.0738,9.644,0;-7.5777,12.2444,0;1.3634,3.7939,0;-.6366,3.7909,0;-2.6397,5.7878,0;-7.4696,5.6823,0;-9.5724,8.7772,0;-.6397,5.7909,0;-5.2385,6.2838,0;-10.0685,6.1784,0;-5.7345,3.685,0;-6.1053,6.7825,0;-10.5672,5.3116,0;.2256,6.2922,0;-6.2332,2.8182,0;.5008,1.5426,0;-2.634,2.0558,0;-7.0791,13.1112,0;-10.4392,9.2759,0;.8621,4.6592,0;-1.5034,4.2895,0;-3.5065,6.2865,0;-8.3364,6.181,0;-1.141,6.6561,0;-6.6013,4.1837,0;-9.5698,7.0452,0;-5.7372,5.417,0;3.7208,.8236,0;-.3687,3.7913,0;-1.1326,1.192,0;-.6393,5.5229,0;-2.6423,7.5199,0;-5.7376,5.685,0;-11.0711,7.9089,0;-2.3717,5.7882,0;-4.3702,4.7852,0;-9.2002,4.6797,0;-4.2359,4.5533,0;3.0924,5.7966,0;-7.9657,3.0835,0;3.0136,-.7575,0;3.9607,4.2979,0;-9.467,3.9472,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-1.2097,7.772,0;-.3444,8.2734,0;-1.0277,8.4553,0;-7.664,1.334,0;-6.7972,.8353,0;-7.4799,.6512,0;-3.5717,5.1704,0;-2.7049,4.6717,0;-3.3877,4.4876,0;-5.1732,7.4,0;-6.04,7.8986,0;-5.3573,8.0827,0;-6.7227,7.7146,0;-7.2214,6.8478,0;-7.4055,7.5305,0;-11.1846,6.2437,0;-11.6833,5.3769,0;-11.8673,6.0596,0;-10.6324,4.1955,0;-11.4992,4.6941,0;-11.3152,4.0114,0;.8402,7.2261,0;1.3415,6.3609,0;1.5235,7.0442,0;-5.1171,2.7529,0;-5.6158,1.8861,0;-4.933,2.0702,0;-1.5687,3.1734,0;-.7019,2.6747,0;2.4793,3.8626,0;1.978,4.7279,0;-8.4017,5.0649,0;-7.5349,4.5662,0;.1569,7.4081,0;-.7084,6.9068,0;-7.1653,2.2008,0;-6.2985,1.7021,0;-9.0085,10.7601,0;-8.1417,10.2614,0;-8.5098,11.6269,0;-7.643,11.1282,0;-8.6404,9.3947,0;-9.5072,9.8933,0;-8.0111,12.4937,0;-7.1444,11.995,0;1.614,3.3613,0;-.2032,3.5415,0;-2.2063,5.5385,0;-7.2203,6.1157,0;-9.1391,8.5279,0;-.389,5.3582,0;-4.9892,6.7172,0;-10.5019,6.4277,0;-5.3011,3.4357,0;-6.3546,6.3491,0;-10.1338,5.0622,0;.4763,5.8596,0;-6.6666,3.0675,0;-2.8846,2.4884,0;-2.8833,1.6224,0;-7.3297,13.5438,0;-6.5791,13.1119,0;-10.44,9.7759,0;-10.8719,9.0252,0;1.1114,5.0926,0;-1.936,4.0389,0;-3.5072,6.7865,0;-8.3372,6.681,0;-.8917,7.0895,0;-7.034,3.933,0;-9.0698,7.0459,0;-6.2372,5.4163,0;3.47,-.9616,0;4.3933,4.5486,0;-9.7163,3.5138,0;
DuplicatesCHEMBL5192222_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192222_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192222_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192222_p0.sdf