CompChem-Database: details for selected entry

CHEMBL5199916_s0 (2542908)

FormulaC6H10F2O5
MW200.14
InChIKeySHBCJQOMZTUYEL-UHFFFAOYNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms23
Number_Heavy_Atoms13
Number_Rings1
Number_Bonds23
Rotat_Bonds5
Unbranched_Chain2
Chiral_Centers4
ONatoms5
HB_Donor4
HB_Acceptor4
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors4
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP-1.83
logP-1.947
PSA90.15
MR34.7142
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-315.30828
PM7_Total_Energy_ev-3280.01473
PM7_Electronic_Energy_ev-16547.89998
PM7_Dipole_Debye3.49971
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.912
PM7_LUMO_Energy_ev0.797
PM7_COSMO_Area_square_ang192.48
PM7_COSMO_Volue_cubic_ang204.77
PM7_Electron_Affinity_ev-0.797
PM7_Ionization_Energy_ev10.912
PM7_Energy_Gap_ev11.709
PM7_Global_Hardness_ev5.8545
PM7_Global_Softness_ev0.17080877957126997
PM7_Chemical_Potential_ev-5.0575
PM7_Electronigativity_ev5.0575
PM7_Back_Donation_Energy_ev-1.463625
PM7_Electrophilicity_ev2.1844996370313434
OPENEYE_Name(2~{S},4~{S},5~{S},6~{R})-3,3-difluoro-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol
SMILESC1(C(C(C(OC1CO)O)(F)F)O)O
Canonical_SMILESOC[C@H]1O[C@H](O)C([C@H]([C@@H]1O)O)(F)F
InChI1/C6H10F2O5/c7-6(8)4(11)3(10)2(1-9)13-5(6)12/h2-5,9-12H,1H2
InChI_3D1S/C6H10F2O5/c7-6(8)4(11)3(10)2(1-9)13-5(6)12/h2-5,9-12H,1H2/t2-,3-,4+,5+/m1/s1
AuxInfo1/0/N:6,3,1,2,4,5,12,13,11,8,9,10,7/E:(7,8)/rA:23cCCCCCCOOOOOFFHHHHHHHHHH/rB:s1;s1;;s2s4;s3;s3s4;s1;s2;s4;s6;s5;s5;s1;s2;s3;s4;s6;s6;s8;s9;s10;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.4725,3.1448,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.2132,2.441,0;-1.8182,4.0831,0;1.8525,.6702,0;1.2077,-.4429,0;-1.36,.5838,0;-.321,-.3833,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.9551,-1.2359,0;.9521,-1.8113,0;.8933,2.8253,0;-2.311,4.168,0;
DuplicatesCHEMBL5199916_s0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199916_s0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199916_s0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199916_s0.sdf