CompChem-Database: details for selected entry

CHEMBL5199674_s0 (2542661)

FormulaC11H14Br2O5
MW386.04
InChIKeyBYOVBSWJUBIXJV-UHFFFAOYNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms32
Number_Heavy_Atoms18
Number_Rings1
Number_Bonds32
Rotat_Bonds7
Unbranched_Chain3
Chiral_Centers2
ONatoms5
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors1
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP2.54
logP2.0075
PSA72.83
MR71.9128
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-196.03344
PM7_Total_Energy_ev-3461.3891
PM7_Electronic_Energy_ev-22462.5406
PM7_Dipole_Debye2.28287
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.438
PM7_LUMO_Energy_ev-1.474
PM7_COSMO_Area_square_ang297.74
PM7_COSMO_Volue_cubic_ang336.27
PM7_Electron_Affinity_ev1.474
PM7_Ionization_Energy_ev10.438
PM7_Energy_Gap_ev8.964
PM7_Global_Hardness_ev4.482
PM7_Global_Softness_ev0.22311468094600626
PM7_Chemical_Potential_ev-5.956
PM7_Electronigativity_ev5.956
PM7_Back_Donation_Energy_ev-1.1205
PM7_Electrophilicity_ev3.9573779562695224
OPENEYE_Name[(1~{R})-1-[(5~{S})-4-bromo-5-(bromomethyl)-5-hydroxy-2-oxo-3-furyl]butyl] acetate
SMILESC1(=C(C(OC1=O)(CBr)O)Br)C(CCC)OC(=O)C
Canonical_SMILESCCC[C@H](C1=C(Br)[C@](OC1=O)(O)CBr)OC(=O)C
InChI1/C11H14Br2O5/c1-3-4-7(17-6(2)14)8-9(13)11(16,5-12)18-10(8)15/h7,16H,3-5H2,1-2H3
InChI_3D1S/C11H14Br2O5/c1-3-4-7(17-6(2)14)8-9(13)11(16,5-12)18-10(8)15/h7,16H,3-5H2,1-2H3/t7-,11+/m1/s1
AuxInfo1/0/N:7,6,9,10,8,4,11,1,2,3,5,18,17,13,12,15,16,14/rA:32cCCCCCCCCCCCOOOOOBrBrHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;;s5;s7;s9;s1s10;d3;d4;s3s5;s5;s4s11;s2;s8;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s15;/rC:;1.0015,0,0;-.3065,.9518,0;.1136,-2.3915,0;1.3133,.9518,0;.9218,-2.9803,0;-2.7942,-.4388,0;1.8142,1.8173,0;-1.9859,-1.0276,0;-1.1777,-1.6165,0;-.5888,-.8082,0;-1.2577,1.2604,0;-.8005,-2.797,0;.5008,1.5426,0;2.2261,.5435,0;.2194,-1.3971,0;1.5883,-.8097,0;2.3151,2.6828,0;.6274,-3.3844,0;1.2162,-2.5762,0;1.3259,-3.2747,0;-3.0886,-.8429,0;-2.4998,-.0347,0;-3.1983,-.1444,0;2.247,1.5668,0;1.3815,2.0678,0;-1.6915,-.6235,0;-2.2804,-1.4318,0;-1.4721,-2.0206,0;-.7736,-1.9109,0;-.993,-.5138,0;2.2775,.0461,0;
DuplicatesCHEMBL5199674_s0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199674_s0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199674_s0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199674_s0.sdf