CompChem-Database: details for selected entry

DB02755 (3025)

FormulaC18H33O19P
MW584.42
InChIKeyHDQMHAJOIVYOIP-CYSPOYASNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms71
Number_Heavy_Atoms38
Number_Rings3
Number_Bonds73
Rotat_Bonds21
Unbranched_Chain2
Chiral_Centers15
ONatoms19
HB_Donor12
HB_Acceptor13
OpenEye_HB_Donors12
OpenEye_HB_Acceptors16
Lipinski_HB_Donors12
Lipinski_HB_Acceptors19
Lipinski_Violations3
XLogP30
XLogP-6.18
logP-7.456
PSA325.02
MR111.413
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-883.83467
PM7_Total_Energy_ev-8445.11328
PM7_Electronic_Energy_ev-84245.26237
PM7_Dipole_Debye2.98262
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.297
PM7_LUMO_Energy_ev-0.459
PM7_COSMO_Area_square_ang440.41
PM7_COSMO_Volue_cubic_ang603.94
PM7_Electron_Affinity_ev0.459
PM7_Ionization_Energy_ev10.297
PM7_Energy_Gap_ev9.838
PM7_Global_Hardness_ev4.919
PM7_Global_Softness_ev0.20329335230737955
PM7_Chemical_Potential_ev-5.378
PM7_Electronigativity_ev5.378
PM7_Back_Donation_Energy_ev-1.22975
PM7_Electrophilicity_ev2.9399150233787354
OPENEYE_Name[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2~{S},3~{S},4~{S},5~{R},6~{R})-2,3,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-tetrahydropyran-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl dihydrogen phosphate
SMILESC1(C(C(OC(C1O)OC2C(C(OC(C2O)OC3C(C(OC(C3O)O)CO)O)CO)O)COP(=O)(O)O)O)O
Canonical_SMILESOC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@@H]([C@H]2O)CO)[C@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](COP(=O)(O)O)[C@H]([C@@H]([C@@H]1O)O)O)O
InChI1/C18H33O19P/c19-1-4-8(22)14(12(26)16(28)33-4)36-18-13(27)15(9(23)5(2-20)34-18)37-17-11(25)10(24)7(21)6(35-17)3-32-38(29,30)31/h4-28H,1-3H2,(H2,29,30,31)/f/h29-30H
InChI_3D1S/C18H33O19P/c19-1-4-8(22)14(12(26)16(28)33-4)36-18-13(27)15(9(23)5(2-20)34-18)37-17-11(25)10(24)7(21)6(35-17)3-32-38(29,30)31/h4-28H,1-3H2,(H2,29,30,31)/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17-,18-/m1/s1
AuxInfo1/1/N:16,17,18,11,12,10,4,5,6,1,7,8,9,2,3,13,14,15,31,32,24,25,26,23,27,28,29,30,19,33,34,37,20,22,21,36,35,38/E:(29,30,31)/F:16,17,18,11,12,10,4,5,6,1,7,8,9,2,3,13,14,15,31,32,24,25,26,23,27,28,29,30,33,34,19,37,20,22,21,36,35,38/E:(29,30)/rA:71cCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s2;s3;s4;s5;s6;s8;s7;s9;s11;s12;s10;;s11s13;s10s14;s12s15;s1;s4;s5;s6;s7;s8;s9;s13;s16;s17;;;s3s14;s2s15;s18;d19s33s34s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;/rC:;6.2648,4.5369,0;1.8182,4.0831,0;-.8675,.4975,0;7.1323,5.0343,0;1.8183,5.0832,0;.8675,.4975,0;6.2559,3.5369,0;2.6813,3.578,0;-.8675,1.5027,0;7.9999,4.5265,0;2.6903,5.5832,0;7.1235,3.0291,0;.8675,1.5027,0;3.5533,4.0781,0;9.7227,4.2192,0;3.8139,6.9248,0;-1.4725,3.1448,0;-2.5096,5.9598,0;7.9998,3.5214,0;0,2.0104,0;3.5622,5.0832,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;6.0128,6.3793,0;.0946,4.7811,0;2.5912,.7997,0;5.6461,1.8966,0;3.8009,2.2331,0;7.7587,2.2568,0;10.7071,4.0436,0;4.4559,7.6915,0;-1.2256,5.3672,0;-3.1023,4.6758,0;1.2132,2.441,0;4.5393,4.2449,0;-1.8182,4.0831,0;-2.1639,5.0215,0;-.321,-.3833,0;6.0961,5.0076,0;1.326,4.1709,0;-1.36,.5838,0;7.4556,5.4157,0;1.6482,5.5534,0;1.0376,.0273,0;5.7642,3.6276,0;2.3581,3.1966,0;-1.3597,1.4149,0;8.1728,4.9957,0;2.3693,5.9665,0;6.7991,2.6487,0;1.3597,1.4149,0;3.722,3.6074,0;9.8105,4.7114,0;9.6349,3.727,0;3.4305,7.2459,0;4.1972,6.6038,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;6.1857,6.8485,0;-.2264,5.1644,0;2.9122,.4164,0;5.1531,1.8132,0;3.6281,1.7639,0;8.2519,2.3388,0;11.0293,4.426,0;4.2845,8.1612,0;-1.1407,5.8599,0;-3.1872,4.183,0;
DuplicatesDB02755
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02755.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02755.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02755.sdf