CompChem-Database: details for selected entry

DB06447_t1 (5853)

FormulaC73H132N2O22P2
MW1451.79
InChIKeyNTOHVDDVSFBBEV-YZWMUPSCNA-J
Entry_Date2023-09-01
Net_Charge-4
Number_Atoms235
Number_Heavy_Atoms99
Number_Rings2
Number_Bonds236
Rotat_Bonds74
Unbranched_Chain11
Chiral_Centers12
ONatoms24
HB_Donor10
HB_Acceptor13
OpenEye_HB_Donors6
OpenEye_HB_Acceptors17
Lipinski_HB_Donors6
Lipinski_HB_Acceptors24
Lipinski_Violations4
XLogP30
XLogP14.45
logP15.7655
PSA373.94
MR390.785
ABS0.11
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1152.26305
PM7_Total_Energy_ev-17973.48316
PM7_Electronic_Energy_ev-348320.84507
PM7_Dipole_Debye22.49932
PM7_Point_GroupC1
PM7_HOMO_Energy_ev1.894
PM7_LUMO_Energy_ev8.425
PM7_COSMO_Area_square_ang1176.51
PM7_COSMO_Volue_cubic_ang1921.93
PM7_Electron_Affinity_ev-8.425
PM7_Ionization_Energy_ev-1.894
PM7_Energy_Gap_ev6.531
PM7_Global_Hardness_ev3.2655
PM7_Global_Softness_ev0.3062318174858368
PM7_Chemical_Potential_ev5.1595
PM7_Electronigativity_ev-5.1595
PM7_Back_Donation_Energy_ev-0.816375
PM7_Electrophilicity_ev4.076012900015312
OPENEYE_Name[(2~{R},3~{S},4~{R},5~{S},6~{R})-4-[(3~{R})-3-[(~{Z})-dodec-5-enoyl]oxydecoxy]-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-hydroxy-4-[(3~{S})-3-hydroxydecoxy]-5-[[(~{Z})-3-hydroxytetradec-2-enoyl]amino]-6-phosphonatooxy-tetrahydropyran-2-yl]methoxy]-5-[[(~{E})-3-hydroxytetradec-2-enoyl]amino]-2-(methoxymethyl)tetrahydropyran-3-yl] phosphate
SMILESC(=CCCCCCC)CCCC(=O)OC(CCCCCCC)CCOC1C(C(OC(C1OP(=O)([O-])[O-])COC)OCC2C(C(C(C(O2)OP(=O)([O-])[O-])NC(=O)C=C(CCCCCCCCCCC)O)OCCC(CCCCCCC)O)O)NC(=O)C=C(CCCCCCCCCCC)O
Canonical_SMILESCCCCCCCCCCC/C(=CC(=O)N[C@@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@@H]([C@H]([C@@H]2O)OCC[C@H](CCCCCCC)O)NC(=O)/C=C(CCCCCCCCCCC)/O)O[C@@H]([C@H]([C@@H]1OCC[C@H](OC(=O)CCC/C=CCCCCCC)CCCCCCC)OP(=O)(O)O)COC)/O
InChI1/C73H136N2O22P2/c1-7-12-17-22-25-28-31-36-40-45-58(77)53-63(79)74-66-70(90-51-49-57(76)44-39-34-20-15-10-4)68(82)61(94-73(66)97-99(86,87)88)56-92-72-67(75-64(80)54-59(78)46-41-37-32-29-26-23-18-13-8-2)71(69(96-98(83,84)85)62(95-72)55-89-6)91-52-50-60(47-42-35-21-16-11-5)93-65(81)48-43-38-33-30-27-24-19-14-9-3/h30,33,53-54,57,60-62,66-73,76-78,82H,7-29,31-32,34-52,55-56H2,1-6H3,(H,74,79)(H,75,80)(H2,83,84,85)(H2,86,87,88)/p-4/fC73H132N2O22P2/h74-75H/q-4
InChI_3D1S/C73H136N2O22P2/c1-7-12-17-22-25-28-31-36-40-45-58(77)53-63(79)74-66-70(90-51-49-57(76)44-39-34-20-15-10-4)68(82)61(94-73(66)97-99(86,87)88)56-92-72-67(75-64(80)54-59(78)46-41-37-32-29-26-23-18-13-8-2)71(69(96-98(83,84)85)62(95-72)55-89-6)91-52-50-60(47-42-35-21-16-11-5)93-65(81)48-43-38-33-30-27-24-19-14-9-3/h30,33,53-54,57,60-62,66-73,76-78,82H,7-29,31-32,34-52,55-56H2,1-6H3,(H,74,79)(H,75,80)(H2,83,84,85)(H2,86,87,88)/b33-30-,58-53-,59-54+/t57-,60+,61+,62+,66+,67-,68+,69+,70+,71+,72+,73+/m0/s1
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DuplicatesDB06447_t1
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06447_t1.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06447_t1.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06447_t1.sdf