CompChem-Database: details for selected entry

DB00569 (617)

FormulaC31H53N3O49S8
MW1508.23
InChIKeyKANJSNBRCNMZMV-UQZPVYJMNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms144
Number_Heavy_Atoms91
Number_Rings5
Number_Bonds148
Rotat_Bonds46
Unbranched_Chain2
Chiral_Centers25
ONatoms52
HB_Donor19
HB_Acceptor34
OpenEye_HB_Donors19
OpenEye_HB_Acceptors34
Lipinski_HB_Donors19
Lipinski_HB_Acceptors52
Lipinski_Violations3
XLogP30
XLogP-20.31
logP-3.931
PSA872.52
MR260.042
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-2027.21952
PM7_Total_Energy_ev-20964.5374
PM7_Electronic_Energy_ev-320869.70244
PM7_Dipole_Debye12.32061
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.199
PM7_LUMO_Energy_ev-1.194
PM7_COSMO_Area_square_ang924.22
PM7_COSMO_Volue_cubic_ang1381.12
PM7_Electron_Affinity_ev1.194
PM7_Ionization_Energy_ev10.199
PM7_Energy_Gap_ev9.005
PM7_Global_Hardness_ev4.5025
PM7_Global_Softness_ev0.2220988339811216
PM7_Chemical_Potential_ev-5.6965
PM7_Electronigativity_ev5.6965
PM7_Back_Donation_Energy_ev-1.125625
PM7_Electrophilicity_ev3.603566046640755
OPENEYE_Name(2~{S},3~{S},4~{R},5~{R},6~{R})-6-[(2~{R},3~{R},4~{R},5~{R},6~{R})-6-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-carboxy-4-hydroxy-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-5-sulfooxy-tetrahydropyran-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-carboxylic acid
SMILESC(=O)(C1C(C(C(C(O1)OC2C(C(C(OC2COS(=O)(=O)O)OC3C(OC(C(C3O)OS(=O)(=O)O)OC4C(C(C(OC4COS(=O)(=O)O)OC)NS(=O)(=O)O)O)C(=O)O)NS(=O)(=O)O)OS(=O)(=O)O)O)O)OC5C(C(C(C(O5)COS(=O)(=O)O)O)O)NS(=O)(=O)O)O
Canonical_SMILESCO[C@H]1O[C@H](COS(=O)(=O)O)[C@H]([C@@H]([C@H]1NS(=O)(=O)O)O)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@H]1OS(=O)(=O)O)O)O[C@H]1O[C@H](COS(=O)(=O)O)[C@H]([C@@H]([C@H]1NS(=O)(=O)O)OS(=O)(=O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](COS(=O)(=O)O)[C@H]([C@@H]([C@H]1NS(=O)(=O)O)O)O
InChI1/C31H53N3O49S8/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/f/h41,43,45,48,51,54,57,60,63,66H
InChI_3D1S/C31H53N3O49S8/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22-,23+,24-,27+,28-,29-,30-,31-/m1/s1
AuxInfo1/1/N:28,29,30,31,20,21,22,5,6,7,15,10,11,13,18,14,16,17,12,8,9,19,3,4,1,2,25,23,24,26,27,32,33,34,64,60,61,62,65,63,35,58,36,59,37,38,66,39,40,67,41,42,68,47,48,71,49,50,72,51,52,73,43,44,69,45,46,70,80,81,82,83,55,57,56,77,76,74,75,53,54,78,79,84,85,86,89,90,91,87,88/E:(41,42)(43,44)(45,46,47)(48,49,50)(51,52,53)(54,55,56)(57,58,59)(60,61,62)(63,64,65)(66,67,68)/F:28,29,30,31,20,21,22,5,6,7,15,10,11,13,18,14,16,17,12,8,9,19,3,4,1,2,25,23,24,26,27,32,33,34,64,60,61,62,65,63,58,35,59,36,66,37,38,67,39,40,68,41,42,71,47,48,72,49,50,73,51,52,69,43,44,70,45,46,80,81,82,83,55,57,56,77,76,74,75,53,54,78,79,84,85,86,89,90,91,87,88/E:(46,47)(49,50)(52,53)(55,56)(58,59)(61,62)(64,65)(67,68)/CRV:84.6,85.6,86.6,87.6,88.6,89.6,90.6,91.6/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOSSSSSSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s5;s7;s6;s18;s19;;s20;s21;s22;s5;s6;s7;d1;d2;;;;;;;;;;;;;;;;;s3s26;s4s27;s20s23;s22s24;s21s25;s1;s2;s10;s11;s13;s14;s15;s18;;;;;;;;;s8s23;s9s24;s17s26;s16s27;s12;s19;s25s28;s29;s30;s31;s32d37d38s66;s33d39d40s67;s34d41d42s68;d43d44s69s78;d45d46s70s79;d47d48s71s81;d49d50s72s82;d51d52s73s83;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;s30;s30;s31;s31;s32;s33;s34;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;/rC:-1.852,1.3271,0;3.7775,9.1982,0;-.8675,1.5027,0;4.7625,9.3709,0;-2.9287,-2.2911,0;8.0318,14.3526,0;2.6902,5.5831,0;-.8675,.4975,0;4.7596,8.3657,0;-3.7933,-2.7936,0;8.3637,13.4093,0;1.8241,5.0831,0;;5.6256,7.8656,0;-3.7963,-3.7936,0;7.7171,12.6464,0;1.8182,4.0831,0;.8675,.4975,0;6.4945,8.3606,0;-2.9258,-4.2963,0;6.7286,12.8287,0;2.6872,3.578,0;-2.0582,-2.7937,0;3.5592,5.0779,0;7.0433,14.5349,0;.8675,1.5027,0;6.4975,9.3658,0;5.3231,15.5552,0;-1.8062,-5.6413,0;5.7431,12.6589,0;3.8028,2.2296,0;-4.0561,-.9527,0;9.7581,14.6396,0;1.5667,6.9248,0;-2.1921,.3868,0;3.4346,8.2588,0;-4.8651,-2.1127,0;-5.2161,-.1437,0;9.173,15.9271,0;11.0456,15.2248,0;.7543,5.7672,0;-.4033,6.5796,0;-.7162,3.6308,0;-1.0558,5.6018,0;9.0348,9.813,0;9.3744,7.8421,0;.2419,-6.5387,0;-1.2953,-7.8182,0;3.6024,13.3048,0;3.942,11.3338,0;5.8483,1.3262,0;4.3074,.0512,0;0,2.0104,0;5.6315,9.876,0;-2.0523,-3.7989,0;3.5622,4.0728,0;6.3866,13.7739,0;-2.4963,2.0919,0;3.1355,9.9648,0;-5.517,-3.0958,0;9.4794,12.061,0;1.1236,-1.3417,0;6.7452,6.5207,0;-4.3964,-5.4375,0;1.8525,.6702,0;-6.0251,-1.3037,0;10.4605,16.5123,0;.4091,7.7372,0;-1.8715,4.4465,0;10.1901,8.9973,0;.113,-7.9471,0;2.7867,12.1495,0;5.7153,-.0817,0;-1.4629,-1.1481,0;4.1594,6.7218,0;1.2132,2.441,0;7.1073,11.0061,0;.0995,4.786,0;8.2191,8.6577,0;6.1832,15.0451,0;-1.1665,-6.4099,0;4.7576,12.4891,0;4.4403,1.4592,0;-5.0406,-1.1282,0;10.1093,15.576,0;.5817,6.7522,0;-.886,4.6163,0;9.2046,8.8275,0;-.5267,-7.1785,0;3.7722,12.3193,0;5.0778,.6887,0;-1.0404,1.9719,0;4.591,9.8405,0;-2.6077,-1.9078,0;8.0362,14.8526,0;3.0123,5.9655,0;-1.36,.5838,0;4.2673,8.4534,0;-3.9648,-2.3239,0;8.7989,13.6555,0;1.654,5.5533,0;-.321,-.3833,0;5.3034,7.4832,0;-4.2885,-3.7058,0;8.1487,12.3938,0;1.3262,4.1724,0;1.0376,.0273,0;6.6633,7.8899,0;-3.2479,-4.6786,0;6.7257,12.3287,0;2.364,3.1965,0;-1.5655,-2.8786,0;4.0517,4.9916,0;7.2189,15.0031,0;1.3597,1.4149,0;6.9895,9.2765,0;5.5782,15.9853,0;5.068,15.1252,0;4.8931,15.8103,0;-1.4219,-5.3214,0;-2.1905,-5.9612,0;5.6582,13.1516,0;5.828,12.1661,0;4.1881,2.5484,0;3.4176,1.9109,0;-3.886,-.4825,0;10.0757,14.2535,0;1.7382,7.3945,0;-2.9885,2.0041,0;2.643,9.8785,0;-5.6885,-3.5654,0;9.9723,12.1444,0;.9521,-1.8113,0;6.5724,6.0515,0;-4.8889,-5.5238,0;2.1735,.2869,0;-6.1952,-1.7739,0;10.1428,16.8984,0;.7924,8.0582,0;-2.0443,3.9773,0;10.3629,9.4665,0;.6058,-7.8622,0;2.4668,12.5337,0;6.2083,.0017,0;
DuplicatesDB00569
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00569.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00569.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00569.sdf