CompChem-Database: details for selected entry

ChEBI192270 (105903)

FormulaC67H112N4O48
MW1741.62
InChIKeySLJPMQKUKIBKBI-QFWVBYJNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms231
Number_Heavy_Atoms119
Number_Rings10
Number_Bonds240
Rotat_Bonds58
Unbranched_Chain2
Chiral_Centers49
ONatoms52
HB_Donor29
HB_Acceptor29
OpenEye_HB_Donors29
OpenEye_HB_Acceptors48
Lipinski_HB_Donors29
Lipinski_HB_Acceptors52
Lipinski_Violations3
XLogP30
XLogP-16.06
logP-17.9705
PSA797.52
MR364.71
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-2095.90095
PM7_Total_Energy_ev-24660.37647
PM7_Electronic_Energy_ev-494601.23729
PM7_Dipole_Debye5.6479
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.529
PM7_LUMO_Energy_ev0.482
PM7_COSMO_Area_square_ang1166.49
PM7_COSMO_Volue_cubic_ang1932.29
PM7_Electron_Affinity_ev-0.482
PM7_Ionization_Energy_ev9.529
PM7_Energy_Gap_ev10.011
PM7_Global_Hardness_ev5.0055
PM7_Global_Softness_ev0.1997802417340925
PM7_Chemical_Potential_ev-4.5235
PM7_Electronigativity_ev4.5235
PM7_Back_Donation_Energy_ev-1.251375
PM7_Electrophilicity_ev2.0439568724403157
OPENEYE_Name~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-2-[[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-6-hydroxy-4-[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-[[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-hydroxy-5-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILESC(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(CO4)O)O)O)OC5C(C(C(OC5CO)OC6C(C(C(OC6COC7C(C(C(C(O7)C)O)O)O)O)NC(=O)C)OC8C(C(C(C(O8)C)O)O)O)NC(=O)C)O)COC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)O)CO)O)O)CO)O)O
Canonical_SMILESOC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3O[C@@H](C)[C@H]([C@H]([C@@H]3O)O)O)O[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)NC(=O)C)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)O)O)[C@H]([C@@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O)O)O)NC(=O)C
InChI1/C67H112N4O48/c1-15-33(82)44(93)49(98)62(104-15)102-14-28-52(53(32(58(100)106-28)71-20(6)80)115-64-50(99)45(94)34(83)16(2)105-64)114-61-31(70-19(5)79)43(92)51(26(11-76)111-61)113-67-57(119-63-48(97)35(84)21(81)12-101-63)54(116-66-56(47(96)39(88)25(10-75)110-66)118-60-30(69-18(4)78)42(91)37(86)23(8-73)108-60)40(89)27(112-67)13-103-65-55(46(95)38(87)24(9-74)109-65)117-59-29(68-17(3)77)41(90)36(85)22(7-72)107-59/h15-16,21-67,72-76,81-100H,7-14H2,1-6H3,(H,68,77)(H,69,78)(H,70,79)(H,71,80)/f/h68-71H
InChI_3D1S/C67H112N4O48/c1-15-33(82)44(93)49(98)62(104-15)102-14-28-52(53(32(58(100)106-28)71-20(6)80)115-64-50(99)45(94)34(83)16(2)105-64)114-61-31(70-19(5)79)43(92)51(26(11-76)111-61)113-67-57(119-63-48(97)35(84)21(81)12-101-63)54(116-66-56(47(96)39(88)25(10-75)110-66)118-60-30(69-18(4)78)42(91)37(86)23(8-73)108-60)40(89)27(112-67)13-103-65-55(46(95)38(87)24(9-74)109-65)117-59-29(68-17(3)77)41(90)36(85)22(7-72)107-59/h15-16,21-67,72-76,81-100H,7-14H2,1-6H3,(H,68,77)(H,69,78)(H,70,79)(H,71,80)/t15-,16-,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+,52+,53+,54-,55-,56-,57-,58+,59-,60-,61-,62+,63-,64-,65-,66+,67-/m0/s1
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DuplicatesChEBI192270
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192270.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192270.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192270.sdf