CompChem-Database: details for selected entry

DB15763_m2 (12601)

FormulaC12H22O11
MW342.3
InChIKeyAYRXSINWFIIFAE-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms45
Number_Heavy_Atoms23
Number_Rings1
Number_Bonds45
Rotat_Bonds16
Unbranched_Chain2
Chiral_Centers9
ONatoms11
HB_Donor8
HB_Acceptor9
OpenEye_HB_Donors8
OpenEye_HB_Acceptors11
Lipinski_HB_Donors8
Lipinski_HB_Acceptors11
Lipinski_Violations2
XLogP30
XLogP-4
logP-5.5546
PSA197.37
MR69.3484
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-466.68792
PM7_Total_Energy_ev-5018.83712
PM7_Electronic_Energy_ev-36184.29145
PM7_Dipole_Debye4.77111
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.423
PM7_LUMO_Energy_ev0.08
PM7_COSMO_Area_square_ang323.36
PM7_COSMO_Volue_cubic_ang374.24
PM7_Electron_Affinity_ev-0.08
PM7_Ionization_Energy_ev10.423
PM7_Energy_Gap_ev10.503
PM7_Global_Hardness_ev5.2515
PM7_Global_Softness_ev0.19042178425211845
PM7_Chemical_Potential_ev-5.1715
PM7_Electronigativity_ev5.1715
PM7_Back_Donation_Energy_ev-1.312875
PM7_Electrophilicity_ev2.546359349709607
OPENEYE_Name(2~{R},3~{S},4~{R},5~{R})-2,3,4,5-tetrahydroxy-6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanal
SMILESC(=O)C(C(C(C(COC1C(C(C(C(O1)CO)O)O)O)O)O)O)O
Canonical_SMILESO=C[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O
InChI1/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2
InChI_3D1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9+,10-,11+,12-/m0/s1
AuxInfo1/0/N:1,7,8,9,10,5,11,12,3,2,4,6,13,18,19,20,21,22,16,15,17,23,14/rA:45cCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;;s1;s8;s9;s10s11;d1;s5s6;s2;s3;s4;s7;s9;s10;s11;s12;s6s8;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:3.2875,8.0711,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.5589,3.3794,0;2.9418,7.1327,0;1.9046,4.3177,0;2.5961,6.1944,0;2.2504,5.2561,0;4.273,8.2409,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;3.8801,6.787,0;.9663,4.6634,0;1.6577,6.5401,0;3.1887,4.9103,0;1.2132,2.441,0;2.9676,8.4554,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0281,3.2065,0;1.0898,3.5522,0;2.4726,7.3056,0;2.3738,4.1449,0;3.0652,6.0215,0;1.7812,5.4289,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;4.2644,7.1069,0;.582,4.3435,0;1.5728,7.0329,0;3.2736,4.4176,0;
DuplicatesDB15763_m2
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15763_m2.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15763_m2.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15763_m2.sdf