CompChem-Database: details for selected entry

CHEMBL5192058_s0_p0 (2534418)

FormulaC62H116N20O8
MW1269.73
InChIKeyXOHBLKXYLBAHNN-DAXWGPCONA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms206
Number_Heavy_Atoms90
Number_Rings4
Number_Bonds209
Rotat_Bonds57
Unbranched_Chain14
Chiral_Centers7
ONatoms28
HB_Donor13
HB_Acceptor8
OpenEye_HB_Donors20
OpenEye_HB_Acceptors14
Lipinski_HB_Donors16
Lipinski_HB_Acceptors28
Lipinski_Violations3
XLogP30
XLogP0.12
logP7.0803
PSA433.42
MR367.353
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-388.47433
PM7_Total_Energy_ev-15271.23354
PM7_Electronic_Energy_ev-272820.03992
PM7_Dipole_Debye3.36062
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.726
PM7_LUMO_Energy_ev0.631
PM7_COSMO_Area_square_ang1115.7
PM7_COSMO_Volue_cubic_ang1708.4
PM7_Electron_Affinity_ev-0.631
PM7_Ionization_Energy_ev8.726
PM7_Energy_Gap_ev9.357
PM7_Global_Hardness_ev4.6785
PM7_Global_Softness_ev0.21374372127818744
PM7_Chemical_Potential_ev-4.0475
PM7_Electronigativity_ev4.0475
PM7_Back_Donation_Energy_ev-1.169625
PM7_Electrophilicity_ev1.7508022069039222
OPENEYE_Name(2~{S})-~{N}-[(1~{S})-1-[(2~{R})-2-[[(1~{S})-1-[(2~{R})-2-[(2~{S})-2-[[(1~{S})-1-[3-[4-(3-aminopropylamino)butylamino]propylcarbamoyl]-4-guanidino-butyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]-1-tetradecanoyl-pyrrolidine-2-carboxamide
SMILESC(=O)(C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C2CCCN2C(=O)C(CCCNC(=N)N)NC(=O)C3CCCN3C(=O)CCCCCCCCCCCCC)N4CCCC4C(=O)NC(C(=O)NCCCNCCCCNCCCN)CCCNC(=N)N
Canonical_SMILESCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCNCCCCNCCCN)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N
InChI1/C62H116N20O8/c1-2-3-4-5-6-7-8-9-10-11-12-31-52(83)79-41-18-27-48(79)54(85)77-46(25-16-38-74-61(66)67)57(88)80-42-19-28-49(80)56(87)78-47(26-17-39-75-62(68)69)58(89)82-44-21-30-51(82)59(90)81-43-20-29-50(81)55(86)76-45(24-15-37-73-60(64)65)53(84)72-40-23-36-71-34-14-13-33-70-35-22-32-63/h45-51,70-71H,2-44,63H2,1H3,(H,72,84)(H,76,86)(H,77,85)(H,78,87)(H4,64,65,73)(H4,66,67,74)(H4,68,69,75)/f/h64,66,68,72-78H,65,67,69H2
InChI_3D1S/C62H116N20O8/c1-2-3-4-5-6-7-8-9-10-11-12-31-52(83)79-41-18-27-48(79)54(85)77-46(25-16-38-74-61(66)67)57(88)80-42-19-28-49(80)56(87)78-47(26-17-39-75-62(68)69)58(89)82-44-21-30-51(82)59(90)81-43-20-29-50(81)55(86)76-45(24-15-37-73-60(64)65)53(84)72-40-23-36-71-34-14-13-33-70-35-22-32-63/h45-51,70-71H,2-44,63H2,1H3,(H,72,84)(H,76,86)(H,77,85)(H,78,87)(H4,64,65,73)(H4,66,67,74)(H4,68,69,75)/t45-,46-,47-,48-,49+,50-,51+/m0/s1
AuxInfo1/1/N:28,30,32,34,36,38,40,39,37,35,33,31,41,42,45,44,43,14,15,13,12,49,50,48,47,46,18,19,17,16,29,56,54,55,58,59,53,52,51,57,22,23,20,21,62,61,60,26,25,27,24,5,8,3,4,2,7,6,1,11,10,9,73,65,72,64,71,63,70,81,82,77,80,79,78,76,75,74,68,69,66,67,87,90,85,86,84,89,88,83/E:(64,65)(66,67)(68,69)/F:m/rA:206cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;s12;s13;s14;s15;s13;s12;s14;s15;s1s16;s2s19;s3s18;s4s17;;s5;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38s39;;s41;;;;s43;s44;s45;;;s43;s44;s45;s41;s42;s49;s50;s49;s50;s6s46;s7s47;s8s48;w9;w10;w11;s1s20s27;s6s21s24;s5s22s26;s7s23s25;s9;s10;s11;s56;s2s60;s3s61;s4s62;s8s57;s9s51;s10s52;s11s53;s54s58;s55s59;d1;d2;d3;d4;d5;d6;d7;d8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;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;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;s58;s59;s59;s60;s61;s62;s63;s64;s65;s70;s70;s71;s71;s72;s72;s73;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;/rC:1.8142,1.8173,0;-.1379,4.6577,0;-.975,7.715,0;4.1207,-.5931,0;-3.525,9.8663,0;.4981,3.2926,0;-1.8319,5.4794,0;4.3522,-3.2287,0;5.6912,5.3005,0;2.4838,8.9973,0;.1905,-4.9458,0;;4.3566,2.3177,0;-1.0503,10.6345,0;-2.3214,2.1856,0;1.0015,0,0;4.3571,1.3162,0;-.9433,9.6387,0;-1.32,2.1882,0;3.4046,2.6238,0;-.3065,.9518,0;-2.0294,10.8375,0;-2.6304,3.1366,0;1.3133,.9518,0;-1.0106,3.1408,0;-1.8563,9.227,0;3.4054,1.004,0;-8.8024,-2.0143,0;-3.9309,8.9524,0;-8.3965,-1.1004,0;-4.3369,8.0385,0;-7.9905,-.1865,0;-4.7428,7.1246,0;-7.5845,.7274,0;-5.1488,6.2107,0;-7.1786,1.6413,0;-5.5548,5.2968,0;-6.7726,2.5551,0;-5.9607,4.3829,0;-6.3667,3.469,0;5.2239,-9.4126,0;5.8099,-8.6023,0;3.0939,4.7966,0;.76,6.9901,0;2.1182,-3.1336,0;2.2286,4.2952,0;-.1039,6.4866,0;3.0308,-2.7248,0;4.8694,-12.8585,0;6.1644,-5.1564,0;3.9592,5.2979,0;1.624,7.4937,0;1.2055,-3.5423,0;4.6379,-10.2229,0;6.3959,-7.792,0;5.2782,-13.7712,0;5.7557,-4.2437,0;4.4607,-11.9459,0;6.5732,-6.069,0;1.3634,3.7939,0;-.9679,5.983,0;3.9435,-2.3161,0;5.6927,4.3005,0;1.6157,9.4937,0;1.0008,-5.5318,0;2.8142,1.8162,0;.5008,1.5426,0;-2.5305,9.9717,0;-1.8246,3.7295,0;6.5565,5.8019,0;3.3478,9.5008,0;-.7221,-5.3546,0;5.6869,-14.6838,0;.8621,4.6592,0;-1.4715,6.847,0;3.5347,-1.4034,0;5.347,-3.3311,0;4.8244,5.7992,0;2.4879,7.9973,0;.2929,-3.9511,0;4.0519,-11.0332,0;6.9819,-6.9817,0;1.3151,2.6838,0;-.6393,5.5229,0;.025,7.7192,0;5.1155,-.6955,0;-4.1135,10.6748,0;-.3687,3.7913,0;-2.6999,5.9759,0;3.7662,-4.039,0;.0518,-.4973,0;-.4893,-.1031,0;4.8539,2.2661,0;4.4595,2.807,0;-.5503,10.6361,0;-1.0001,11.132,0;-2.2683,1.6884,0;-2.8104,2.0812,0;1.4904,-.1047,0;.9488,-.4972,0;4.462,.8274,0;4.8542,1.3691,0;-.7869,9.1638,0;-.4545,9.7442,0;-.8308,2.0847,0;-1.3713,1.6908,0;3.6075,3.0808,0;2.9719,2.8742,0;-.7634,.7487,0;-.5571,1.3845,0;-1.8763,11.3135,0;-2.4864,11.0404,0;-3.0868,2.9323,0;-2.8822,3.5686,0;1.7697,.7476,0;-.5537,2.9378,0;-2.2598,8.9317,0;2.9728,.7533,0;-9.2594,-1.8113,0;-8.3455,-2.2173,0;-9.0054,-2.4713,0;-4.3879,9.1554,0;-3.474,8.7494,0;-8.8534,-.8974,0;-7.9395,-1.3034,0;-3.8799,7.8355,0;-4.7938,8.2415,0;-8.4474,.0164,0;-7.5336,-.3895,0;-4.2859,6.9216,0;-5.1998,7.3276,0;-8.0415,.9303,0;-7.1276,.5244,0;-4.6919,6.0077,0;-5.6058,6.4137,0;-7.6355,1.8442,0;-6.7216,1.4383,0;-5.0978,5.0938,0;-6.0117,5.4998,0;-7.2296,2.7581,0;-6.3157,2.3522,0;-5.5038,4.18,0;-6.4177,4.5859,0;-6.8236,3.672,0;-5.9097,3.2661,0;5.6291,-9.7056,0;4.8188,-9.1196,0;5.4048,-8.3093,0;6.2151,-8.8953,0;3.3446,4.3639,0;2.8432,5.2292,0;.5082,7.4221,0;1.0118,6.5582,0;1.9138,-2.6773,0;2.3225,-3.5899,0;2.4793,3.8626,0;1.978,4.7279,0;.1478,6.0546,0;-.3557,6.9186,0;2.8264,-2.2685,0;3.2352,-3.1812,0;4.4131,-13.0629,0;5.3258,-12.6541,0;6.6208,-4.952,0;5.7081,-5.3607,0;4.2098,4.8653,0;3.7085,5.7305,0;1.3722,7.9257,0;1.8758,7.0617,0;1.4099,-3.9987,0;1.0011,-3.086,0;5.0431,-10.5159,0;4.2328,-9.9299,0;5.9908,-7.499,0;6.8011,-8.085,0;5.7345,-13.5668,0;4.8219,-13.9755,0;5.2994,-4.4481,0;6.212,-4.0393,0;4.0044,-12.1502,0;4.917,-11.7415,0;7.0295,-5.8646,0;6.1169,-6.2734,0;1.614,3.3613,0;-.7161,5.551,0;4.3998,-2.1117,0;6.1261,4.0512,0;1.1837,9.2419,0;.9497,-6.0292,0;6.9899,5.5525,0;6.5557,6.3019,0;3.3457,10.0008,0;3.7818,9.2526,0;-.7733,-5.852,0;-1.1273,-5.0616,0;6.1843,-14.735,0;5.3939,-15.089,0;1.1114,5.0926,0;-1.9715,6.8449,0;3.0373,-1.3523,0;5.64,-2.9259,0;4.8237,6.2992,0;2.922,7.7491,0;-.1123,-3.6581,0;3.5546,-10.982,0;7.4793,-7.0328,0;
DuplicatesCHEMBL5192058_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192058_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192058_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192058_s0_p0.sdf