CompChem-Database: details for selected entry

DB15423 (12454)

FormulaC65H116N6O21
MW1317.66
InChIKeyDNUXJWBKTMJNEP-KIJCIAAENA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms208
Number_Heavy_Atoms92
Number_Rings1
Number_Bonds208
Rotat_Bonds68
Unbranched_Chain15
Chiral_Centers14
ONatoms27
HB_Donor11
HB_Acceptor15
OpenEye_HB_Donors12
OpenEye_HB_Acceptors18
Lipinski_HB_Donors11
Lipinski_HB_Acceptors27
Lipinski_Violations4
XLogP30
XLogP6.7
logP6.5211
PSA413.4
MR343.49
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1110.46817
PM7_Total_Energy_ev-16875.40837
PM7_Electronic_Energy_ev-285012.06162
PM7_Dipole_Debye12.22279
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.744
PM7_LUMO_Energy_ev-0.014
PM7_COSMO_Area_square_ang1149.58
PM7_COSMO_Volue_cubic_ang1759.27
PM7_Electron_Affinity_ev0.014
PM7_Ionization_Energy_ev9.744
PM7_Energy_Gap_ev9.73
PM7_Global_Hardness_ev4.865
PM7_Global_Softness_ev0.20554984583761562
PM7_Chemical_Potential_ev-4.879
PM7_Electronigativity_ev4.879
PM7_Back_Donation_Energy_ev-1.21625
PM7_Electrophilicity_ev2.446520143884892
OPENEYE_Name[(2~{R})-3-[(2~{S})-2-[[(4~{R})-4-[[(2~{S})-2-[[(2~{R})-2-[(1~{R},2~{R},3~{R})-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1-[(1~{R})-1-acetamido-2-oxo-ethyl]-3,4-dihydroxy-butoxy]propanoyl]amino]propanoyl]amino]-5-amino-5-oxo-pentanoyl]amino]propanoyl]oxy-2-hexadecanoyloxy-propyl] hexadecanoate
SMILESC(=O)C(C(C(C(CO)O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)OC(C(=O)NC(C(=O)NC(C(=O)N)CCC(=O)NC(C(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C)C)C)NC(=O)C
Canonical_SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)[C@@H](NC(=O)CC[C@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]([C@@H]([C@@H](CO)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)[C@@H](NC(=O)C)C=O)C)C)C)COC(=O)CCCCCCCCCCCCCCC
InChI1/C65H116N6O21/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-54(79)87-41-48(90-55(80)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)42-88-64(86)44(4)67-53(78)37-36-49(61(66)83)71-62(84)43(3)68-63(85)45(5)89-59(50(38-72)69-46(6)75)60(51(77)39-73)92-65-56(70-47(7)76)58(82)57(81)52(40-74)91-65/h38,43-45,48-52,56-60,65,73-74,77,81-82H,8-37,39-42H2,1-7H3,(H2,66,83)(H,67,78)(H,68,85)(H,69,75)(H,70,76)(H,71,84)/f/h67-71H,66H2
InChI_3D1S/C65H116N6O21/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-54(79)87-41-48(90-55(80)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)42-88-64(86)44(4)67-53(78)37-36-49(61(66)83)71-62(84)43(3)68-63(85)45(5)89-59(50(38-72)69-46(6)75)60(51(77)39-73)92-65-56(70-47(7)76)58(82)57(81)52(40-74)91-65/h38,43-45,48-52,56-60,65,73-74,77,81-82H,8-37,39-42H2,1-7H3,(H2,66,83)(H,67,78)(H,68,85)(H,69,75)(H,70,76)(H,71,84)/t43-,44-,45+,48+,49+,50-,51+,52+,56+,57+,58+,59+,60+,65-/m0/s1
AuxInfo1/1/N:18,19,20,22,21,17,16,27,28,32,33,36,37,40,41,44,45,48,49,52,53,50,51,46,47,42,43,38,39,34,35,30,31,24,25,29,23,1,54,26,55,56,59,61,60,3,2,63,58,57,62,14,4,8,9,11,13,12,64,65,5,6,7,10,15,66,71,70,68,67,69,72,86,85,74,73,87,75,79,80,84,83,76,77,78,81,88,89,92,90,82,91/F:m/rA:208cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s12;s13;s11;s2;s3;;;;;;s4;s8;s9;s14;s18;s19;s23;s24;s25;s27;s28;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48s50;s49s51;;;;s1;s5s29;s6s20;s7s21;s10s22;s54;s55s56;s57;s62s64;s5;s2s11;s3s57;s6s58;s7s59;s4s61;d1;d2;d3;d4;d5;d6;d7;d8;d9;d10;s14s15;s12;s13;s26;s54;s62;s8s55;s10s56;s9s63;s15s65;s60s64;s1;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;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;s58;s59;s60;s61;s62;s63;s64;s65;s66;s66;s67;s68;s69;s70;s71;s83;s84;s85;s86;s87;/rC:-3.048,-1.9336,0;-.8186,-1.9129,0;-4.5482,-2.065,0;-10.8172,1.7597,0;-11.2749,-1.3693,0;-8.6617,-1.7829,0;-6.3526,-.4914,0;-18.1441,3.7359,0;-16.12,1.6936,0;-12.9176,2.9087,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.1588,-2.8533,0;-5.5327,-2.2406,0;-13.0415,17.8414,0;-13.4863,-13.0734,0;-7.5016,-2.5918,0;-5.5437,.6687,0;-12.1087,4.0688,0;-10.6416,.7752,0;-17.8039,4.6763,0;-15.9444,.7091,0;1.4725,3.1448,0;-13.3816,16.901,0;-13.6618,-12.0889,0;-10.466,-.2093,0;-17.4637,5.6167,0;-15.7689,-.2753,0;-13.7218,15.9607,0;-13.8374,-11.1045,0;-17.1235,6.557,0;-15.5933,-1.2598,0;-14.062,15.0203,0;-14.013,-10.12,0;-16.7834,7.4974,0;-15.4177,-2.2443,0;-14.4022,14.0799,0;-14.1886,-9.1355,0;-16.4432,8.4378,0;-15.2421,-3.2287,0;-14.7423,13.1396,0;-14.3642,-8.1511,0;-16.103,9.3781,0;-15.0665,-4.2132,0;-15.0825,12.1992,0;-14.5398,-7.1666,0;-15.7628,10.3185,0;-14.8909,-5.1977,0;-15.4227,11.2589,0;-14.7153,-6.1821,0;-3.9259,2.9888,0;-16.5153,3.1468,0;-14.5464,3.4979,0;-3.2236,-.9491,0;-10.2904,-1.1937,0;-7.6772,-1.6073,0;-5.3681,-.3158,0;-11.9331,3.0843,0;-3.7504,2.0043,0;-15.5308,3.3223,0;-3.3992,.0354,0;-3.5748,1.0198,0;-11.6151,-2.3097,0;-1.4629,-1.1481,0;-4.2081,-1.1247,0;-9.306,-1.0181,0;-6.6928,-1.4317,0;-11.7576,2.0998,0;-3.8128,-2.5778,0;.1659,-1.7374,0;-3.9039,-2.8298,0;-10.0524,2.404,0;-11.9192,-.6045,0;-9.0019,-2.7233,0;-6.9969,.2734,0;-19.1285,3.5604,0;-17.0604,2.0338,0;-13.2578,1.9684,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-4.1015,3.9732,0;-2.7659,2.1799,0;-17.4998,2.9712,0;-13.5619,3.6735,0;-15.3552,2.3379,0;-2.5903,1.1954,0;-4.3837,-.1402,0;-2.5778,-2.1036,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-.6886,-3.0234,0;-1.629,-2.6832,0;-1.3289,-3.3234,0;-5.4449,-2.7329,0;-5.6205,-1.7484,0;-6.0249,-2.3284,0;-13.5117,18.0115,0;-12.5713,17.6713,0;-12.8714,18.3116,0;-13.9785,-13.1612,0;-12.994,-12.9856,0;-13.3985,-13.5656,0;-7.9939,-2.6796,0;-7.0094,-2.504,0;-7.4138,-3.084,0;-6.0359,.5809,0;-5.0515,.7565,0;-5.6315,1.1609,0;-11.6165,4.1566,0;-12.601,3.981,0;-12.1965,4.561,0;-11.1338,.6874,0;-10.1494,.863,0;-18.2741,4.8464,0;-17.3337,4.5062,0;-16.4367,.6213,0;-15.4522,.7969,0;1.0033,3.3177,0;1.9417,2.9719,0;-12.9115,16.731,0;-13.8518,17.0711,0;-13.1696,-12.0011,0;-14.1541,-12.1767,0;-10.9583,-.297,0;-9.9738,-.1215,0;-17.9339,5.7868,0;-16.9935,5.4466,0;-16.2611,-.3631,0;-15.2766,-.1876,0;-13.2516,15.7906,0;-14.192,16.1308,0;-13.3452,-11.0167,0;-14.3297,-11.1923,0;-17.5937,6.7271,0;-16.6534,6.387,0;-16.0855,-1.3476,0;-15.101,-1.172,0;-13.5918,14.8502,0;-14.5322,15.1904,0;-13.5208,-10.0322,0;-14.5052,-10.2078,0;-17.2535,7.6675,0;-16.3132,7.3273,0;-15.9099,-2.3321,0;-14.9255,-2.1565,0;-13.932,13.9099,0;-14.8723,14.25,0;-13.6964,-9.0477,0;-14.6808,-9.2233,0;-16.9134,8.6078,0;-15.973,8.2677,0;-15.7343,-3.3165,0;-14.7499,-3.141,0;-14.2722,12.9695,0;-15.2125,13.3097,0;-13.8719,-8.0633,0;-14.8564,-8.2389,0;-16.5732,9.5482,0;-15.6328,9.208,0;-15.5587,-4.301,0;-14.5743,-4.1254,0;-14.6123,12.0291,0;-15.5527,12.3693,0;-14.0475,-7.0788,0;-15.032,-7.2544,0;-16.233,10.4886,0;-15.2927,10.1484,0;-15.3832,-5.2855,0;-14.3987,-5.1099,0;-14.9525,11.0888,0;-15.8929,11.4289,0;-14.2231,-6.0943,0;-15.2076,-6.2699,0;-3.4337,3.0766,0;-4.4182,2.901,0;-16.6031,3.639,0;-16.4275,2.6545,0;-14.4586,3.0057,0;-14.6342,3.9902,0;-2.7314,-.8613,0;-10.2026,-1.6859,0;-7.765,-1.1151,0;-5.2803,-.808,0;-11.4409,3.1721,0;-4.2426,1.9165,0;-15.6186,3.8146,0;-2.907,.1232,0;-4.067,.932,0;-11.2929,-2.6921,0;-12.1073,-2.3975,0;-1.9551,-1.2359,0;-4.5302,-.7423,0;-9.1359,-.548,0;-6.3706,-1.8141,0;-12.1399,1.7777,0;1.6161,-1.2553,0;2.9122,.4164,0;1.4983,4.4674,0;-3.7191,4.2954,0;-2.5958,2.6501,0;
DuplicatesDB15423
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15423.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15423.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15423.sdf