CompChem-Database: details for selected entry

DB14829 (12054)

FormulaC60H109N3O27
MW1304.53
InChIKeyLYSYOXNOOPBOSC-NGOOIDIJNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms199
Number_Heavy_Atoms90
Number_Rings4
Number_Bonds202
Rotat_Bonds61
Unbranched_Chain37
Chiral_Centers15
ONatoms30
HB_Donor9
HB_Acceptor10
OpenEye_HB_Donors9
OpenEye_HB_Acceptors26
Lipinski_HB_Donors9
Lipinski_HB_Acceptors30
Lipinski_Violations3
XLogP30
XLogP-1.29
logP0.0363
PSA382.66
MR317.109
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1184.60519
PM7_Total_Energy_ev-17371.29584
PM7_Electronic_Energy_ev-305676.7343
PM7_Dipole_Debye7.82697
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.074
PM7_LUMO_Energy_ev0.604
PM7_COSMO_Area_square_ang1049.03
PM7_COSMO_Volue_cubic_ang1640.41
PM7_Electron_Affinity_ev-0.604
PM7_Ionization_Energy_ev9.074
PM7_Energy_Gap_ev9.678
PM7_Global_Hardness_ev4.839
PM7_Global_Softness_ev0.20665426741062204
PM7_Chemical_Potential_ev-4.235
PM7_Electronigativity_ev4.235
PM7_Back_Donation_Energy_ev-1.20975
PM7_Electrophilicity_ev1.8531953916098367
OPENEYE_Name(2~{S})-2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3-acetamido-2-[(1~{R},2~{R},3~{S},5~{R})-3-ethyl-5-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylcarbamoyl]-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-cyclohexoxy]-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-3-cyclohexyl-propanoic acid
SMILESC(=O)(C1CC(C(C(C1)OC2C(C(C(C(O2)CO)O)OC(C(=O)O)CC3CCCCC3)NC(=O)C)OC4C(C(C(C(O4)C)O)O)O)CC)NCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC
Canonical_SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCNC(=O)[C@@H]1C[C@H](CC)[C@H]([C@@H](C1)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@H](C(=O)O)CC1CCCCC1)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O
InChI1/C60H109N3O27/c1-5-44-38-45(39-46(55(44)90-60-54(70)53(69)51(67)41(2)86-60)88-59-50(63-42(3)65)56(52(68)48(40-64)89-59)87-47(58(72)73)37-43-9-7-6-8-10-43)57(71)62-13-12-61-49(66)11-14-75-17-18-77-21-22-79-25-26-81-29-30-83-33-34-85-36-35-84-32-31-82-28-27-80-24-23-78-20-19-76-16-15-74-4/h41,43-48,50-56,59-60,64,67-70H,5-40H2,1-4H3,(H,61,66)(H,62,71)(H,63,65)(H,72,73)/f/h61-63,72H
InChI_3D1S/C60H109N3O27/c1-5-44-38-45(39-46(55(44)90-60-54(70)53(69)51(67)41(2)86-60)88-59-50(63-42(3)65)56(52(68)48(40-64)89-59)87-47(58(72)73)37-43-9-7-6-8-10-43)57(71)62-13-12-61-49(66)11-14-75-17-18-77-21-22-79-25-26-81-29-30-83-33-34-85-36-35-84-32-31-82-28-27-80-24-23-78-20-19-76-16-15-74-4/h41,43-48,50-56,59-60,64,67-70H,5-40H2,1-4H3,(H,61,66)(H,62,71)(H,63,65)(H,72,73)/t41-,44-,45+,46+,47-,48+,50+,51+,52-,53+,54-,55+,56+,59+,60-/m0/s1
AuxInfo1/1/N:29,28,27,30,33,5,6,7,8,9,31,36,35,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,32,10,11,34,23,2,13,14,12,16,60,24,3,15,21,20,19,22,17,18,1,4,25,26,63,61,62,75,65,66,73,72,71,74,64,67,70,79,80,81,82,83,84,85,86,87,88,89,90,68,78,76,69,77/E:(7,8)(9,10)(72,73)/F:29,28,27,30,33,5,6,7,8,9,31,36,35,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,32,10,11,34,23,2,13,14,12,16,60,24,3,15,21,20,19,22,17,18,1,4,25,26,63,61,62,75,65,66,73,72,71,74,64,70,67,79,80,81,82,83,84,85,86,87,88,89,90,68,78,76,69,77/E:(7,8)(9,10)/rA:199cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;;;s1s10s11;s8s9;s10;;s11;s14s16;s15;;s18;s19;s19;s21;s20;s15;s22;s2;s23;;;s3;s13;s14s29;s24;;s35;s31;;s38;;s40;;s42;;s44;;s46;;s48;;s50;;s52;;s54;;s56;;s58;s4s32;s1s35;s2s15;s3s36;d1;d2;d3;d4;s23s26;s24s25;s4;s19;s20;s21;s22;s34;s16s25;s17s26;s18s60;s30s38;s37s40;s39s42;s41s44;s43s46;s45s48;s47s50;s49s52;s51s54;s53s56;s55s58;s57s59;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;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;s70;s71;s72;s73;s74;s75;/rC:-6.6386,-.7696,0;-2.4473,-1.3237,0;-10.5462,1.162,0;.999,-2.7504,0;5.8844,-.3486,0;5.3843,-1.2146,0;5.3894,.5204,0;4.3791,-1.2117,0;4.3842,.5233,0;-6.057,1.8778,0;-5.1807,.3804,0;-6.0482,.8778,0;3.874,-.3427,0;-5.1895,2.3856,0;-.8675,.4975,0;-4.3131,.8882,0;-4.3131,1.8933,0;;-3.0983,6.1947,0;.8675,.4975,0;-4.0833,6.3673,0;-2.7498,5.2573,0;-4.7264,5.5948,0;.8675,1.5027,0;-.8675,1.5027,0;-3.3929,4.4848,0;-2.7875,-2.264,0;-5.8539,6.9331,0;-6.9737,4.4782,0;-34.4689,29.388,0;-11.1928,1.9249,0;2.5323,-1.4663,0;-6.3249,3.7172,0;1.4725,3.1448,0;-8.2691,-.1852,0;-8.9157,.5777,0;-11.8393,2.6878,0;-33.1758,27.8623,0;-32.5292,27.0994,0;-13.1324,4.2135,0;-13.779,4.9763,0;-31.2361,25.5737,0;-30.5895,24.8108,0;-15.0721,6.5021,0;-15.7187,7.2649,0;-29.2964,23.2851,0;-28.6498,22.5222,0;-17.0118,8.7907,0;-17.6583,9.5535,0;-27.3567,20.9965,0;-26.7102,20.2336,0;-18.9515,11.0793,0;-19.598,11.8421,0;-25.417,18.7079,0;-24.7705,17.945,0;-20.8911,13.3679,0;-21.5377,14.1307,0;-23.4774,16.4193,0;-22.8308,15.6564,0;1.7656,-2.1083,0;-7.6226,-.9481,0;-1.4629,-1.1481,0;-9.5623,1.3405,0;-5.9921,-1.5324,0;-3.0916,-.5589,0;-10.8836,.2207,0;.0596,-2.4074,0;-4.3845,4.6496,0;0,2.0104,0;1.1717,-3.7354,0;-1.3764,6.507,0;2.5912,.7997,0;-3.4881,8.013,0;-1.6184,3.9223,0;1.8182,4.0831,0;-2.5903,1.1954,0;-3.7275,3.5424,0;1.1236,-1.3417,0;-33.8223,28.6251,0;-12.4859,3.4506,0;-31.8826,26.3365,0;-14.4256,5.7392,0;-29.943,24.0479,0;-16.3652,8.0278,0;-28.0033,21.7594,0;-18.3049,10.3164,0;-26.0636,19.4708,0;-20.2446,12.605,0;-24.1239,17.1822,0;-22.1843,14.8936,0;6.2686,-.0287,0;6.2667,-.6708,0;5.854,-1.3861,0;5.2965,-1.7069,0;5.3045,1.0131,0;5.8601,.6891,0;4.4655,-1.7042,0;3.9094,-1.3832,0;3.9155,.6975,0;4.4734,1.0153,0;-6.5487,1.7872,0;-6.2313,2.3465,0;-4.8574,-.001,0;-5.5005,-.0039,0;-6.5412,.9613,0;3.4925,-.0194,0;-4.8719,2.7717,0;-1.36,.5838,0;-4.1403,.419,0;-3.8204,1.8084,0;-.321,-.3833,0;-3.0998,6.6947,0;1.0376,.0273,0;-4.5171,6.6161,0;-2.3183,5.5099,0;-5.1594,5.3448,0;1.3597,1.4149,0;-1.0404,1.9719,0;-2.9585,4.2373,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;-2.9576,-2.7342,0;-5.4715,7.2553,0;-6.2363,6.611,0;-6.1761,7.3155,0;-7.3541,4.1538,0;-6.5932,4.8026,0;-7.2981,4.8587,0;-34.8503,29.0647,0;-34.0874,29.7113,0;-34.7922,29.7694,0;-11.5742,1.6016,0;-10.8113,2.2482,0;2.8533,-1.8496,0;2.2113,-1.083,0;-6.7054,3.3928,0;-5.9444,4.0416,0;1.0033,3.3177,0;1.9417,2.9719,0;-7.8877,.1381,0;-8.6506,-.5085,0;-9.2971,.2544,0;-8.5343,.9009,0;-12.2207,2.3645,0;-11.4579,3.011,0;-33.5572,27.539,0;-32.7943,28.1855,0;-32.1478,27.4227,0;-32.9106,26.7761,0;-12.751,4.5368,0;-13.5139,3.8902,0;-14.1604,4.6531,0;-13.3976,5.2996,0;-31.6175,25.2504,0;-30.8546,25.8969,0;-30.2081,25.1341,0;-30.971,24.4875,0;-14.6907,6.8254,0;-15.4535,6.1788,0;-16.1001,6.9417,0;-15.3372,7.5882,0;-29.6778,22.9618,0;-28.915,23.6084,0;-28.2684,22.8455,0;-29.0313,22.1989,0;-16.6304,9.1139,0;-17.3932,8.4674,0;-18.0398,9.2303,0;-17.2769,9.8768,0;-27.7382,20.6732,0;-26.9753,21.3198,0;-26.3287,20.5569,0;-27.0916,19.9103,0;-18.57,11.4025,0;-19.3329,10.756,0;-19.9795,11.5188,0;-19.2166,12.1654,0;-25.7985,18.3846,0;-25.0356,19.0312,0;-24.3891,18.2683,0;-25.1519,17.6218,0;-20.5097,13.6911,0;-21.2726,13.0446,0;-21.9191,13.8074,0;-21.1563,14.454,0;-23.8588,16.096,0;-23.0959,16.7426,0;-22.4494,15.9797,0;-23.2122,15.3332,0;2.0866,-2.4917,0;-7.7913,-1.4187,0;-1.1407,-1.5305,0;-9.3936,1.8112,0;.7883,-4.0564,0;-1.2077,6.9777,0;2.7627,1.2694,0;-3.8102,8.3954,0;-1.1264,4.0115,0;1.4983,4.4674,0;
DuplicatesDB14829
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14829.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14829.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14829.sdf