CompChem-Database: details for selected entry

DB05808_s0 (5573)

FormulaC18H33O49PS10
MW1385
InChIKeyRIYITPRTNFEGIA-WIEKZIJONA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms111
Number_Heavy_Atoms78
Number_Rings3
Number_Bonds113
Rotat_Bonds41
Unbranched_Chain2
Chiral_Centers15
ONatoms49
HB_Donor12
HB_Acceptor33
OpenEye_HB_Donors12
OpenEye_HB_Acceptors26
Lipinski_HB_Donors12
Lipinski_HB_Acceptors49
Lipinski_Violations3
XLogP30
XLogP-18.12
logP1.623
PSA842.52
MR216.003
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-2095.25514
PM7_Total_Energy_ev-19071.1707
PM7_Electronic_Energy_ev-268725.34641
PM7_Dipole_Debye15.06388
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.519
PM7_LUMO_Energy_ev-1.271
PM7_COSMO_Area_square_ang765.05
PM7_COSMO_Volue_cubic_ang1151.15
PM7_Electron_Affinity_ev1.271
PM7_Ionization_Energy_ev10.519
PM7_Energy_Gap_ev9.248
PM7_Global_Hardness_ev4.624
PM7_Global_Softness_ev0.21626297577854672
PM7_Chemical_Potential_ev-5.895
PM7_Electronigativity_ev5.895
PM7_Back_Donation_Energy_ev-1.156
PM7_Electrophilicity_ev3.7576800389273357
OPENEYE_Name[(2~{S},3~{S},4~{R},5~{R},6~{R})-6-[(2~{R},3~{R},4~{S},5~{S},6~{S})-3,5-disulfooxy-2-(sulfooxymethyl)-6-[(2~{S},3~{S},4~{R},5~{R},6~{S})-2,4,5-trisulfooxy-6-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-4-yl]oxy-3,4,5-trisulfooxy-tetrahydropyran-2-yl]methyl dihydrogen phosphate
SMILESC1(C(C(OC(C1OS(=O)(=O)O)OC2C(C(C(OC2OS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OC3C(C(C(C(O3)COP(=O)(O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
Canonical_SMILESOS(=O)(=O)O[C@@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](COP(=O)(O)O)[C@@H]([C@H]([C@H]1OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O)O[C@@H]1[C@@H](O[C@H]([C@H]([C@@H]1OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O
InChI1/C18H33O49PS10/c19-68(20,21)52-1-4-8(61-72(31,32)33)12(64-75(40,41)42)15(66-77(46,47)48)17(55-4)58-10-7(60-71(28,29)30)5(2-53-69(22,23)24)56-16(14(10)65-76(43,44)45)59-13-11(63-74(37,38)39)9(62-73(34,35)36)6(3-54-70(25,26)27)57-18(13)67-78(49,50)51/h4-18H,1-3H2,(H2,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/f/h19-20,22,25,28,31,34,37,40,43,46,49H
InChI_3D1S/C18H33O49PS10/c19-68(20,21)52-1-4-8(61-72(31,32)33)12(64-75(40,41)42)15(66-77(46,47)48)17(55-4)58-10-7(60-71(28,29)30)5(2-53-69(22,23)24)56-16(14(10)65-76(43,44)45)59-13-11(63-74(37,38)39)9(62-73(34,35)36)6(3-54-70(25,26)27)57-18(13)67-78(49,50)51/h4-18H,1-3H2,(H2,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/t4-,5+,6-,7+,8-,9+,10-,11-,12+,13-,14-,15+,16-,17+,18-/m0/s1
AuxInfo1/1/N:16,17,18,12,10,11,4,6,5,1,2,3,7,8,9,14,15,13,19,43,44,36,37,53,38,39,54,24,25,47,28,29,49,26,27,48,20,21,45,22,23,46,30,31,50,32,33,51,34,35,52,65,66,67,42,41,40,55,56,59,61,60,57,58,62,63,64,68,77,78,71,73,72,69,70,74,75,76/E:(19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32,33)(34,35,36)(37,38,39)(40,41,42)(43,44,45)(46,47,48)(49,50,51)/F:16,17,18,12,10,11,4,6,5,1,2,3,7,8,9,14,15,13,43,44,19,53,36,37,54,38,39,47,24,25,49,28,29,48,26,27,45,20,21,46,22,23,50,30,31,51,32,33,52,34,35,65,66,67,42,41,40,55,56,59,61,60,57,58,62,63,64,68,77,78,71,73,72,69,70,74,75,76/E:(19,20)(23,24)(26,27)(29,30)(32,33)(35,36)(38,39)(41,42)(44,45)(47,48)(50,51)/CRV:69.6,70.6,71.6,72.6,73.6,74.6,75.6,76.6,77.6,78.6/rA:111cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOPSSSSSSSSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s2;s1;s3;s4;s5;s6;s7;s8;s9;s12;s10;s11;;;;;;;;;;;;;;;;;;;;;;s11s13;s10s14;s12s15;;;;;;;;;;;;;s1s15;s7s14;s2;s3;s4;s5;s6;s8;s9;s13;s16;s17;s18;d19s43s44s65;d20d21s45s57;d22d23s46s58;d24d25s47s59;d26d27s48s60;d28d29s49s61;d30d31s50s62;d32d33s51s63;d34d35s52s64;d36d37s53s66;d38d39s54s67;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;/rC:;2.7218,5.5517,0;3.5708,-3.8052,0;-.8675,.4975,0;2.3871,6.494,0;4.2196,-3.0442,0;2.0775,4.7869,0;.8675,.4975,0;2.5863,-3.6296,0;-.8675,1.5027,0;1.3981,6.6734,0;3.8804,-2.0979,0;1.0884,4.9663,0;.8675,1.5027,0;2.2472,-2.6833,0;5.6059,-1.8059,0;-2.5903,1.1954,0;-.1097,7.5618,0;8.5638,-1.3052,0;3.2328,3.3748,0;4.7699,4.6543,0;1.6818,-6.0399,0;3.5584,-6.7314,0;-2.4883,-1.043,0;-.6075,-1.7234,0;5.2655,5.9671,0;4.9317,7.939,0;5.2024,-5.8004,0;6.7432,-4.5253,0;3.0101,-.1421,0;2.6648,1.8279,0;.7851,-4.9546,0;.4456,-2.9836,0;-1.7929,5.4764,0;-1.4475,3.5064,0;-4.3837,-.1402,0;-4.7348,1.8287,0;-1.3252,9.4386,0;-2.3404,7.7155,0;.7437,5.9105,0;0,2.0104,0;2.8925,-1.9127,0;7.411,-.4861,0;7.7447,-2.4581,0;4.6411,3.246,0;2.2744,-7.324,0;-1.8881,-2.3236,0;6.0845,7.12,0;6.6103,-5.9333,0;3.8224,1.0156,0;-.3701,-4.1389,0;-2.6052,4.3187,0;-5.5437,.6687,0;-2.6944,9.0847,0;1.1236,-1.3417,0;1.4725,3.1448,0;3.3616,4.7831,0;2.9658,-5.4473,0;-1.2077,-.4429,0;4.1126,6.7861,0;5.3353,-4.3924,0;1.8525,.6702,0;1.6008,-3.7994,0;-.6353,4.6641,0;6.5919,-1.639,0;-3.5748,1.0198,0;-.9712,8.0694,0;7.5778,-1.4721,0;4.0014,4.0145,0;2.6201,-6.3856,0;-1.5479,-1.3832,0;5.0986,6.953,0;5.9728,-5.1628,0;2.8375,.8429,0;.6154,-3.9691,0;-1.6202,4.4914,0;-4.5592,.8443,0;-1.8328,8.5771,0;-.321,-.3833,0;3.1563,5.7991,0;4.0024,-4.0577,0;-1.36,.5838,0;2.3901,6.994,0;4.6541,-2.7967,0;2.5098,4.5356,0;1.0376,.0273,0;2.5848,-4.1296,0;-1.0404,1.9719,0;1.5723,7.1421,0;3.8848,-1.5979,0;1.087,4.4663,0;1.3597,1.4149,0;1.8134,-2.9321,0;5.6893,-2.2989,0;5.5224,-1.3129,0;-2.5025,.7032,0;-2.6781,1.6877,0;.1441,7.9926,0;-.3635,7.131,0;7.7962,-.1674,0;7.3595,-2.7769,0;5.1339,3.3309,0;1.7816,-7.4089,0;-2.3803,-2.4113,0;6.4033,6.7347,0;6.4361,-6.4019,0;4.1434,.6323,0;-.543,-4.6081,0;-2.9262,4.702,0;-5.7138,.1985,0;-2.69,9.5847,0;
DuplicatesDB05808_s0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05808_s0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05808_s0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05808_s0.sdf