CompChem-Database: details for selected entry

DB03971_p7 (4261)

FormulaC37H64NO28
MW970.9
InChIKeyMBNITLCAVXHYER-ZPGVDIONNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms130
Number_Heavy_Atoms66
Number_Rings6
Number_Bonds135
Rotat_Bonds34
Unbranched_Chain2
Chiral_Centers29
ONatoms29
HB_Donor20
HB_Acceptor19
OpenEye_HB_Donors21
OpenEye_HB_Acceptors28
Lipinski_HB_Donors20
Lipinski_HB_Acceptors29
Lipinski_Violations3
XLogP30
XLogP-11.22
logP-13.9423
PSA484.05
MR202.714
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1054.74343
PM7_Total_Energy_ev-13856.03972
PM7_Electronic_Energy_ev-175714.00148
PM7_Dipole_Debye7.29228
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-12.012
PM7_LUMO_Energy_ev-2.919
PM7_COSMO_Area_square_ang786.35
PM7_COSMO_Volue_cubic_ang1084.8
PM7_Electron_Affinity_ev2.919
PM7_Ionization_Energy_ev12.012
PM7_Energy_Gap_ev9.093
PM7_Global_Hardness_ev4.5465
PM7_Global_Softness_ev0.2199494116353239
PM7_Chemical_Potential_ev-7.4655
PM7_Electronigativity_ev7.4655
PM7_Back_Donation_Energy_ev-1.136625
PM7_Electrophilicity_ev6.1292961893764435
OPENEYE_Name[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methoxy]tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]-[(1~{S},4~{R},5~{R},6~{S})-4-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]ammonium
SMILESC1=C(C(C(C(C1[NH2+]C2C(C(C(OC2C)OC3C(C(C(OC3CO)OCC4C(C(C(C(O4)O)O)O)O)O)O)O)O)O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O)CO
Canonical_SMILESOCC1=C[C@H]([NH2+][C@@H]2[C@@H](C)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI1/C37H63NO28/c1-8-15(19(46)26(53)35(59-8)65-31-12(5-41)62-34(28(55)23(31)50)58-7-14-18(45)20(47)25(52)33(57)60-14)38-10-2-9(3-39)30(22(49)16(10)43)64-37-29(56)24(51)32(13(6-42)63-37)66-36-27(54)21(48)17(44)11(4-40)61-36/h2,8,10-57H,3-7H2,1H3/p+1/fC37H64NO28/h38H/q+1
InChI_3D1S/C37H63NO28/c1-8-15(19(46)26(53)35(59-8)65-31-12(5-41)62-34(28(55)23(31)50)58-7-14-18(45)20(47)25(52)33(57)60-14)38-10-2-9(3-39)30(22(49)16(10)43)64-37-29(56)24(51)32(13(6-42)63-37)66-36-27(54)21(48)17(44)11(4-40)61-36/h2,8,10-57H,3-7H2,1H3/p+1/t8-,10+,11-,12-,13-,14-,15-,16+,17-,18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35-,36-,37-/m1/s1
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DuplicatesDB03971_p7
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03971_p7.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03971_p7.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03971_p7.sdf