CompChem-Database: details for selected entry

DB12351 (10104)

FormulaC73H129N3O30
MW1528.82
InChIKeyWVHBJHLTCHODOA-IBALRDMNNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms235
Number_Heavy_Atoms106
Number_Rings6
Number_Bonds240
Rotat_Bonds67
Unbranched_Chain17
Chiral_Centers28
ONatoms33
HB_Donor18
HB_Acceptor19
OpenEye_HB_Donors18
OpenEye_HB_Acceptors29
Lipinski_HB_Donors18
Lipinski_HB_Acceptors33
Lipinski_Violations3
XLogP30
XLogP4.15
logP0.6102
PSA509.35
MR378.472
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1420.67567
PM7_Total_Energy_ev-20127.88273
PM7_Electronic_Energy_ev-385252.33487
PM7_Dipole_Debye21.10106
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.167
PM7_LUMO_Energy_ev-0.071
PM7_COSMO_Area_square_ang1230.89
PM7_COSMO_Volue_cubic_ang1931.3
PM7_Electron_Affinity_ev0.071
PM7_Ionization_Energy_ev9.167
PM7_Energy_Gap_ev9.096
PM7_Global_Hardness_ev4.548
PM7_Global_Softness_ev0.2198768689533861
PM7_Chemical_Potential_ev-4.619
PM7_Electronigativity_ev4.619
PM7_Back_Donation_Energy_ev-1.137
PM7_Electrophilicity_ev2.345554199648197
OPENEYE_Name~{N}-[(~{E},1~{S},2~{R})-1-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},4'~{S},4~{a}~{R},5~{S},5'~{R},6'~{R},7~{R},8~{S},8~{a}~{S})-5'-acetamido-8-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4'-hydroxy-7-(hydroxymethyl)-3-oxo-6'-[(1~{R},2~{R})-1,2,3-trihydroxypropyl]spiro[5,7,8,8~{a}-tetrahydro-4~{a}~{H}-pyrano[3,4-b][1,4]dioxine-2,2'-tetrahydropyran]-5-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-2-hydroxy-heptadec-3-enyl]octadecanamide
SMILESC1(=O)C2(CC(C(C(O2)C(C(CO)O)O)NC(=O)C)O)OC3C(O1)C(OC(C3OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)NC(=O)C)CO)OC6C(C(C(OC6CO)OCC(C(C=CCCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC)O)O
Canonical_SMILESCCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@H]2[C@H]1OC(=O)[C@@]1(O2)C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O
InChI1/C73H129N3O30/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-96-69-61(94)59(92)62(50(39-80)99-69)101-71-67-66(106-73(72(95)104-67)35-46(85)53(74-42(3)82)65(105-73)55(88)47(86)36-77)63(51(40-81)100-71)102-68-54(75-43(4)83)64(57(90)49(38-79)97-68)103-70-60(93)58(91)56(89)48(37-78)98-70/h31,33,44-51,53-71,77-81,84-86,88-94H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)/f/h74-76H
InChI_3D1S/C73H129N3O30/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-96-69-61(94)59(92)62(50(39-80)99-69)101-71-67-66(106-73(72(95)104-67)35-46(85)53(74-42(3)82)65(105-73)55(88)47(86)36-77)63(51(40-81)100-71)102-68-54(75-43(4)83)64(57(90)49(38-79)97-68)103-70-60(93)58(91)56(89)48(37-78)98-70/h31,33,44-51,53-71,77-81,84-86,88-94H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)/b33-31+/t44-,45+,46-,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63-,64+,65+,66-,67+,68-,69+,70-,71-,73-/m0/s1
AuxInfo1/1/N:35,34,32,33,43,42,47,46,51,50,55,54,59,58,63,62,65,60,67,66,56,64,52,61,48,57,44,53,36,49,2,45,3,37,7,69,40,39,41,38,68,4,5,72,70,12,73,25,24,26,23,6,8,9,71,18,17,15,16,20,21,19,14,13,22,10,11,27,30,29,28,1,31,74,75,76,99,97,96,98,95,78,79,100,88,102,80,101,92,91,89,90,93,94,77,106,84,85,86,83,105,104,103,81,87,82/F:m/rA:235cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;;;;;;;s10;s7s8;s9;s10;;;s13;s15;s16;s15;s16;s8;s14;s17;s18;s19;s9;s11;s20;s21;s1s7;s4;s5;;;s2;s6;s23;s24;s25;s26;s34;s35;s36;s37;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58s60;s59;s61;s63;s64;s65s66;;;s3;s22;s68s70;s69s71;s4s8;s5s9;s6s72;d1;d4;d5;d6;s1s11;s10s31;s23s28;s24s27;s25s29;s26s30;s22s31;s12;s15;s16;s17;s18;s20;s21;s38;s39;s40;s41;s69;s70;s71;s73;s13s29;s14s27;s19s28;s30s68;s2;s3;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;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;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s69;s70;s71;s72;s73;s74;s75;s76;s88;s89;s90;s91;s92;s93;s94;s95;s96;s97;s98;s99;s100;s101;s102;/rC:-5.7919,1.6667,0;-12.6249,-4.1225,0;-12.2902,-3.1802,0;-5.8873,6.7224,0;-2.4473,-1.3237,0;-9.7438,-1.1853,0;-6.1357,2.6057,0;-5.8383,4.312,0;-.8675,.4975,0;-3.8216,1.3232,0;-4.4629,.5559,0;-6.4796,3.5447,0;;-2.8364,1.1515,0;3.1192,-4.1834,0;-5.7449,-1.6736,0;.8675,.4975,0;2.2561,-4.6885,0;-6.0879,-.7343,0;3.1192,-3.1833,0;-6.3825,-2.4441,0;-4.8532,4.1403,0;-2.4926,.2125,0;.8675,1.5027,0;1.3841,-4.1885,0;-7.0785,-.5636,0;-.8675,1.5027,0;-4.119,-.3831,0;2.2472,-2.6833,0;-7.3731,-2.2734,0;-5.1506,2.434,0;-5.5472,7.6628,0;-2.7875,-2.264,0;-14.9263,-13.6987,0;-12.8269,15.5328,0;-13.6083,-4.3039,0;-9.9251,-.2018,0;-1.8483,-.5523,0;1.4725,3.1448,0;-.3413,-3.8965,0;-6.7383,.3768,0;-15.1076,-12.7153,0;-12.6455,14.5494,0;-14.5917,-4.4852,0;-10.1065,.7816,0;-15.289,-11.7319,0;-12.4642,13.566,0;-15.5751,-4.6666,0;-10.2878,1.765,0;-15.4704,-10.7485,0;-12.2828,12.5826,0;-16.5585,-4.848,0;-10.4692,2.7484,0;-15.6517,-9.765,0;-12.1014,11.5992,0;-16.3772,-5.8314,0;-10.6506,3.7318,0;-15.8331,-8.7816,0;-11.9201,10.6157,0;-16.1958,-6.8148,0;-10.8319,4.7152,0;-16.0144,-7.7982,0;-11.7387,9.6323,0;-11.0133,5.6987,0;-11.5574,8.6489,0;-11.1946,6.6821,0;-11.376,7.6655,0;-9.34,-2.6361,0;-1.1614,4.7987,0;-11.3068,-2.9988,0;-3.1304,4.4476,0;-10.3234,-2.8175,0;-2.1459,4.6232,0;-5.243,5.9576,0;-1.4629,-1.1481,0;-10.5047,-1.834,0;-6.777,1.8384,0;-6.8718,6.5468,0;-3.0916,-.5589,0;-8.8014,-1.5199,0;-5.448,.7276,0;-4.1654,2.2623,0;-3.1338,-.5548,0;0,2.0104,0;1.3752,-3.1833,0;-7.7262,-1.3323,0;-4.5093,3.2013,0;-7.6071,4.8831,0;4.842,-3.876,0;-4.6136,-3.0087,0;2.5912,.7997,0;3.3876,-6.0235,0;3.7144,-1.5377,0;-6.973,-4.0914,0;-1.204,-1.317,0;1.8182,4.0831,0;-1.3273,-3.7296,0;-7.6787,.717,0;-.177,4.9743,0;-11.1254,-3.9822,0;-3.306,5.432,0;-1.9703,3.6387,0;1.1236,-1.3417,0;-1.852,1.3271,0;-5.1035,-.5587,0;-8.3565,-2.4547,0;-12.3005,-4.503,0;-12.6146,-2.7997,0;-6.628,2.5179,0;-6.1348,2.1057,0;-6.2718,4.5612,0;-1.36,.5838,0;-3.6496,.8537,0;-4.6348,1.0254,0;-6.9121,3.2938,0;-.321,-.3833,0;-2.8374,1.6515,0;3.2921,-4.6525,0;-5.3127,-1.4224,0;1.0376,.0273,0;1.9363,-5.0728,0;-6.0894,-.2343,0;3.6117,-3.2697,0;-5.9481,-2.6915,0;-4.8542,4.6403,0;-2.06,.4634,0;1.3597,1.4149,0;1.2154,-4.6591,0;-7.5115,-.3136,0;-1.0404,1.9719,0;-4.118,-.8831,0;2.5682,-2.3,0;-7.3702,-2.7734,0;-6.0173,7.8329,0;-5.077,7.4927,0;-5.3771,8.133,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;-2.9576,-2.7342,0;-14.4346,-13.608,0;-15.418,-13.7894,0;-14.8356,-14.1904,0;-12.3352,15.6235,0;-13.3186,15.4421,0;-12.9176,16.0245,0;-13.5176,-4.7956,0;-13.699,-3.8122,0;-9.4334,-.1112,0;-10.4168,-.2925,0;-2.2307,-.8744,0;-1.4659,-.2301,0;1.0033,3.3177,0;1.9417,2.9719,0;-.4248,-4.3895,0;-.2579,-3.4035,0;-6.5682,.847,0;-6.2681,.2067,0;-15.5994,-12.806,0;-14.6159,-12.6246,0;-13.1372,14.4587,0;-12.1538,14.6401,0;-14.501,-4.9769,0;-14.6824,-3.9935,0;-9.6148,.8722,0;-10.5982,.6909,0;-15.7807,-11.8226,0;-14.7973,-11.6412,0;-12.9559,13.4753,0;-11.9725,13.6567,0;-15.4844,-5.1583,0;-15.6658,-4.1749,0;-9.7961,1.8557,0;-10.7795,1.6743,0;-15.9621,-10.8391,0;-14.9787,-10.6578,0;-12.7745,12.4919,0;-11.7911,12.6733,0;-17.0502,-4.9386,0;-16.6492,-4.3562,0;-9.9775,2.8391,0;-10.9609,2.6577,0;-16.1434,-9.8557,0;-15.16,-9.6744,0;-12.5931,11.5085,0;-11.6097,11.6898,0;-15.8855,-5.7407,0;-16.8689,-5.9221,0;-10.1588,3.8225,0;-11.1423,3.6411,0;-16.3248,-8.8723,0;-15.3414,-8.6909,0;-12.4118,10.5251,0;-11.4284,10.7064,0;-15.7041,-6.7241,0;-16.6875,-6.9055,0;-10.3402,4.8059,0;-11.3236,4.6246,0;-16.5062,-7.8889,0;-15.5227,-7.7075,0;-12.2304,9.5416,0;-11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DuplicatesDB12351
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12351.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12351.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12351.sdf