CompChem-Database: details for selected entry

DB06406 (5824)

FormulaC38H64O49S7
MW1529.31
InChIKeyAJBMORBNKXNZSF-OQSRWAKRNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms158
Number_Heavy_Atoms94
Number_Rings5
Number_Bonds162
Rotat_Bonds44
Unbranched_Chain2
Chiral_Centers25
ONatoms49
HB_Donor9
HB_Acceptor25
OpenEye_HB_Donors9
OpenEye_HB_Acceptors33
Lipinski_HB_Donors9
Lipinski_HB_Acceptors49
Lipinski_Violations3
XLogP30
XLogP-12.28
logP-0.1519
PSA735.37
MR277.544
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1964.28934
PM7_Total_Energy_ev-21234.14472
PM7_Electronic_Energy_ev-324705.99767
PM7_Dipole_Debye16.54351
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.003
PM7_LUMO_Energy_ev-0.989
PM7_COSMO_Area_square_ang1017.54
PM7_COSMO_Volue_cubic_ang1487.01
PM7_Electron_Affinity_ev0.989
PM7_Ionization_Energy_ev10.003
PM7_Energy_Gap_ev9.014
PM7_Global_Hardness_ev4.507
PM7_Global_Softness_ev0.2218770800976259
PM7_Chemical_Potential_ev-5.496
PM7_Electronigativity_ev5.496
PM7_Back_Donation_Energy_ev-1.12675
PM7_Electrophilicity_ev3.351011315731085
OPENEYE_Name(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-carboxy-4,5-dimethoxy-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-4,5-dimethoxy-3-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trimethoxy-6-(sulfooxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILESC(=O)(C1C(C(C(C(O1)OC2C(C(C(OC2COS(=O)(=O)O)OC3C(OC(C(C3OC)OC)OC4C(C(C(OC4COS(=O)(=O)O)OC)OS(=O)(=O)O)OS(=O)(=O)O)C(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OC)OC)OC5C(C(C(C(O5)COS(=O)(=O)O)OC)OC)OC)O
Canonical_SMILESCO[C@@H]1[C@@H](OC)[C@H](O[C@@H]2[C@@H](COS(=O)(=O)O)O[C@@H]([C@@H]([C@H]2OS(=O)(=O)O)OS(=O)(=O)O)O[C@@H]2[C@@H](O[C@H]([C@@H]([C@H]2OC)OC)O[C@@H]2[C@@H](COS(=O)(=O)O)O[C@@H]([C@@H]([C@H]2OS(=O)(=O)O)OS(=O)(=O)O)OC)C(=O)O)O[C@@H]([C@H]1O[C@H]1O[C@H](COS(=O)(=O)O)[C@H]([C@@H]([C@H]1OC)OC)OC)C(=O)O
InChI1/C38H64O49S7/c1-64-15-12(9-72-88(43,44)45)76-35(27(68-5)18(15)65-2)80-21-19(66-3)28(69-6)37(82-25(21)32(39)40)79-17-14(11-74-90(49,50)51)77-38(31(87-94(61,62)63)24(17)85-92(55,56)57)81-22-20(67-4)29(70-7)36(83-26(22)33(41)42)78-16-13(10-73-89(46,47)48)75-34(71-8)30(86-93(58,59)60)23(16)84-91(52,53)54/h12-31,34-38H,9-11H2,1-8H3,(H,39,40)(H,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/f/h39,41,43,46,49,52,55,58,61H
InChI_3D1S/C38H64O49S7/c1-64-15-12(9-72-88(43,44)45)76-35(27(68-5)18(15)65-2)80-21-19(66-3)28(69-6)37(82-25(21)32(39)40)79-17-14(11-74-90(49,50)51)77-38(31(87-94(61,62)63)24(17)85-92(55,56)57)81-22-20(67-4)29(70-7)36(83-26(22)33(41)42)78-16-13(10-73-89(46,47)48)75-34(71-8)30(86-93(58,59)60)23(16)84-91(52,53)54/h12-31,34-38H,9-11H2,1-8H3,(H,39,40)(H,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/t12-,13-,14-,15-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29-,30-,31-,34+,35-,36-,37-,38-/m1/s1
AuxInfo1/1/N:31,30,28,29,34,32,33,35,38,37,36,22,21,20,14,13,12,9,7,8,5,6,11,10,3,4,17,15,16,19,18,1,2,27,25,24,23,26,39,60,40,61,53,54,68,51,52,67,49,50,66,43,44,63,41,42,62,47,48,65,45,46,64,76,75,73,74,79,77,78,84,87,86,85,58,59,57,72,71,69,70,55,56,81,80,83,82,94,93,92,89,88,91,90/E:(39,40)(41,42)(43,44,45)(46,47,48)(49,50,51)(52,53,54)(55,56,57)(58,59,60)(61,62,63)/F:31,30,28,29,34,32,33,35,38,37,36,22,21,20,14,13,12,9,7,8,5,6,11,10,3,4,17,15,16,19,18,1,2,27,25,24,23,26,60,39,61,40,68,53,54,67,51,52,66,49,50,63,43,44,62,41,42,65,47,48,64,45,46,76,75,73,74,79,77,78,84,87,86,85,58,59,57,72,71,69,70,55,56,81,80,83,82,94,93,92,89,88,91,90/E:(44,45)(47,48)(50,51)(53,54)(56,57)(59,60)(62,63)/CRV:88.6,89.6,90.6,91.6,92.6,93.6,94.6/rA:158cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOSSSSSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;;;;s10;s11;s9;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;;;;;;;;;s20;s21;s22;d1;d2;;;;;;;;;;;;;;;s3s23;s4s24;s20s26;s21s27;s22s25;s1;s2;;;;;;;;s5s25;s6s26;s12s23;s13s24;s7s28;s8s29;s9s30;s14s31;s15s32;s16s33;s17s34;s10;s11;s18;s19;s27s35;s36;s37;s38;d41d42s62s80;d43d44s63s81;d45d46s64s82;d47d48s65s83;d49d50s66s85;d51d52s67s86;d53d54s68s87;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s60;s61;s62;s63;s64;s65;s66;s67;s68;/rC:-1.852,1.3271,0;.8662,10.6627,0;-.8675,1.5027,0;2.589,10.97,0;-.8675,.4975,0;2.589,9.9648,0;;3.4565,9.4673,0;-1.8527,-3.0914,0;1.0935,4.9654,0;4.2908,13.7289,0;2.0775,4.7869,0;5.2747,13.5504,0;-.8687,-3.2698,0;.8675,.4975,0;4.324,9.9648,0;-2.1956,-2.1519,0;.7506,5.9048,0;3.9479,14.6683,0;2.7252,5.5556,0;5.9224,14.3191,0;-.221,-2.5011,0;.8675,1.5027,0;4.324,10.97,0;-1.5479,-1.3832,0;1.3983,6.6735,0;4.5955,15.437,0;1.2841,-1.5333,0;5.2221,7.3589,0;-4.5614,-3.5661,0;-1.8194,-5.8503,0;2.8375,.8429,0;7.0327,10.4397,0;-3.4796,-.6185,0;5.2759,17.3177,0;3.8447,4.2106,0;7.0419,12.9741,0;.8985,-3.8461,0;-2.1921,.3868,0;.526,9.7223,0;-1.7878,5.4756,0;-1.4426,3.5056,0;1.4094,14.2391,0;1.7547,12.2691,0;.2334,8.0802,0;-1.3001,6.7962,0;2.9491,17.4187,0;1.4157,16.1347,0;4.3556,2.0337,0;5.8928,3.3132,0;9.2189,13.485,0;7.9394,15.0222,0;1.4094,-6.023,0;2.9466,-4.7436,0;0,2.0104,0;3.4565,11.4777,0;2.3889,6.5028,0;5.5861,15.2663,0;-.5574,-1.5539,0;-2.4963,2.0919,0;.2219,11.4275,0;-2.6002,4.318,0;.5971,13.0815,0;-1.1753,8.2049,0;1.5404,17.5434,0;5.764,1.9048,0;9.3477,14.8933,0;2.8177,-6.1519,0;-1.2077,-.4429,0;1.9937,8.3191,0;1.4725,3.1448,0;4.6697,11.9083,0;.642,-.7667,0;4.5801,8.1256,0;-3.5764,-3.3935,0;-1.4737,-4.9119,0;1.8525,.6702,0;6.0477,10.267,0;-2.8376,-1.3852,0;-.6302,4.6633,0;2.567,13.4268,0;.1086,6.6715,0;2.8244,16.01,0;4.9357,16.3774,0;4.4845,3.442,0;7.8105,13.6138,0;1.5382,-4.6147,0;-1.6152,4.4906,0;1.582,13.2541,0;-.5334,7.4382,0;2.1824,16.7767,0;5.1242,2.6734,0;8.5791,14.2536,0;2.178,-5.3833,0;-1.0404,1.9719,0;2.4162,11.4391,0;-1.36,.5838,0;2.0965,10.0511,0;-.321,-.3833,0;3.1355,9.0839,0;-1.8542,-3.5914,0;1.092,4.4654,0;4.2893,13.2289,0;2.5098,4.5356,0;5.707,13.2991,0;-.4364,-3.5211,0;1.0376,.0273,0;4.4941,9.4946,0;-2.6286,-2.4019,0;.3176,5.6548,0;3.5148,14.4183,0;3.1597,5.8031,0;6.3569,14.5665,0;.2134,-2.2537,0;1.3597,1.4149,0;4.8162,10.8822,0;-1.9809,-1.1332,0;.9653,6.9235,0;4.1625,15.687,0;1.6674,-1.2123,0;.9008,-1.8544,0;1.6051,-1.9167,0;5.6055,7.6799,0;4.8388,7.0379,0;5.5432,6.9756,0;-4.6477,-3.0736,0;-5.0539,-3.6524,0;-4.4751,-4.0586,0;-2.2886,-5.6774,0;-1.3503,-6.0231,0;-1.9923,-6.3194,0;2.9238,.3504,0;2.7511,1.3354,0;3.3299,.9292,0;6.9463,10.9322,0;7.119,9.9472,0;7.5252,10.526,0;-3.0962,-.2975,0;-3.8629,-.9395,0;-3.8006,-.2352,0;5.7461,17.1476,0;4.8058,17.4878,0;5.446,17.7879,0;3.4604,3.8907,0;4.229,4.5305,0;7.3618,12.5898,0;6.6577,12.6542,0;.5142,-4.166,0;1.2828,-3.5263,0;-2.9885,2.0041,0;-.2703,11.3397,0;-2.9212,4.7014,0;.2761,13.4648,0;-1.0039,8.6746,0;1.7119,18.0131,0;5.5911,1.4357,0;9.8169,14.7205,0;2.6449,-6.6211,0;
DuplicatesDB06406
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06406.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06406.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06406.sdf