CompChem-Database: details for selected entry

ChEBI15696_s0_p7 (5093)

FormulaC69H113NO17P2
MW1290.6
InChIKeyUUCCUHBMBRNBLG-PAKNGWSYNA-L
Entry_Date2023-11-01
Net_Charge-2
Number_Atoms204
Number_Heavy_Atoms89
Number_Rings2
Number_Bonds205
Rotat_Bonds51
Unbranched_Chain3
Chiral_Centers10
ONatoms18
HB_Donor9
HB_Acceptor11
OpenEye_HB_Donors7
OpenEye_HB_Acceptors14
Lipinski_HB_Donors7
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP4.49
logP14.627
PSA300.08
MR360.488
ABS0.11
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-990.81216
PM7_Total_Energy_ev-15566.70828
PM7_Electronic_Energy_ev-283695.65343
PM7_Dipole_Debye32.32315
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-2.962
PM7_LUMO_Energy_ev3.96
PM7_COSMO_Area_square_ang980.42
PM7_COSMO_Volue_cubic_ang1787.49
PM7_Electron_Affinity_ev-3.96
PM7_Ionization_Energy_ev2.962
PM7_Energy_Gap_ev6.922
PM7_Global_Hardness_ev3.461
PM7_Global_Softness_ev0.2889338341519792
PM7_Chemical_Potential_ev0.499
PM7_Electronigativity_ev-0.499
PM7_Back_Donation_Energy_ev-0.86525
PM7_Electrophilicity_ev0.03597240681883849
OPENEYE_Name[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl] [oxido-[(2~{Z},6~{Z},10~{Z},14~{Z},18~{Z},22~{Z},26~{Z},30~{Z},34~{E},38~{E})-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate
SMILESC(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OP(=O)([O-])OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)NC(=O)C)C)C)C)C)C)C)C)C)C)C
Canonical_SMILESOC[C@H]1O[C@@H](O[P@](=O)(O[P@](=O)(OC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)/C)/C)/C)/C)/C)/C)/C)/C)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)NC(=O)C
InChI1/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)64(75)67(61(47-72)84-68)85-69-66(77)65(76)63(74)60(46-71)83-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-2/fC69H113NO17P2/h70H/q-2
InChI_3D1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)64(75)67(61(47-72)84-68)85-69-66(77)65(76)63(74)60(46-71)83-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67-,68+,69+/m1/s1
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DuplicatesChEBI15696_s0_p7;ChEBI59985_s0;ChEBI73984_s0;ChEBI74032_s0_p7;ChEBI132174_s0;ChEBI132876_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15696_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15696_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15696_s0_p7.sdf