CompChem-Database: details for selected entry

DB13818_m1 (11617)

FormulaC6H2Br4O2
MW425.7
InChIKeyOAUWOBSDSJNJQP-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms14
Number_Heavy_Atoms12
Number_Rings1
Number_Bonds14
Rotat_Bonds2
Unbranched_Chain1
Chiral_Centers0
ONatoms2
HB_Donor2
HB_Acceptor2
OpenEye_HB_Donors2
OpenEye_HB_Acceptors0
Lipinski_HB_Donors2
Lipinski_HB_Acceptors2
Lipinski_Violations0
XLogP30
XLogP3.6
logP4.1478
PSA40.46
MR61.288
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-30.65213
PM7_Total_Energy_ev-2243.2951
PM7_Electronic_Energy_ev-10671.43968
PM7_Dipole_Debye0.60731
PM7_Point_GroupC2v
PM7_HOMO_Energy_ev-9.437
PM7_LUMO_Energy_ev-1.38
PM7_COSMO_Area_square_ang220.5
PM7_COSMO_Volue_cubic_ang240.18
PM7_Electron_Affinity_ev1.38
PM7_Ionization_Energy_ev9.437
PM7_Energy_Gap_ev8.057
PM7_Global_Hardness_ev4.0285
PM7_Global_Softness_ev0.24823135161970958
PM7_Chemical_Potential_ev-5.4085
PM7_Electronigativity_ev5.4085
PM7_Back_Donation_Energy_ev-1.007125
PM7_Electrophilicity_ev3.6306158930122874
OPENEYE_Name3,4,5,6-tetrabromobenzene-1,2-diol
SMILESc1(c(c(c(c(c1Br)Br)Br)Br)O)O
Canonical_SMILESOc1c(O)c(Br)c(c(c1Br)Br)Br
InChI1/C6H2Br4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H
InChI_3D1S/C6H2Br4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H
AuxInfo1/0/N:5,6,3,4,1,2,11,12,9,10,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:14nCCCCCCOOBrBrBrBrHH/rB:d1;s1;s2;d3;d4s5;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;.433,-1.25,0;-1.7321,-.5038,0;
DuplicatesDB13818_m1
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13818_m1.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13818_m1.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13818_m1.sdf