DB13818_m1 (11617) |
Formula | C6H2Br4O2 |
MW | 425.7 |
InChIKey | OAUWOBSDSJNJQP-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 14 |
Number_Heavy_Atoms | 12 |
Number_Rings | 1 |
Number_Bonds | 14 |
Rotat_Bonds | 2 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 2 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 0 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.6 |
logP | 4.1478 |
PSA | 40.46 |
MR | 61.288 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -30.65213 |
PM7_Total_Energy_ev | -2243.2951 |
PM7_Electronic_Energy_ev | -10671.43968 |
PM7_Dipole_Debye | 0.60731 |
PM7_Point_Group | C2v |
PM7_HOMO_Energy_ev | -9.437 |
PM7_LUMO_Energy_ev | -1.38 |
PM7_COSMO_Area_square_ang | 220.5 |
PM7_COSMO_Volue_cubic_ang | 240.18 |
PM7_Electron_Affinity_ev | 1.38 |
PM7_Ionization_Energy_ev | 9.437 |
PM7_Energy_Gap_ev | 8.057 |
PM7_Global_Hardness_ev | 4.0285 |
PM7_Global_Softness_ev | 0.24823135161970958 |
PM7_Chemical_Potential_ev | -5.4085 |
PM7_Electronigativity_ev | 5.4085 |
PM7_Back_Donation_Energy_ev | -1.007125 |
PM7_Electrophilicity_ev | 3.6306158930122874 |
OPENEYE_Name | 3,4,5,6-tetrabromobenzene-1,2-diol |
SMILES | c1(c(c(c(c(c1Br)Br)Br)Br)O)O |
Canonical_SMILES | Oc1c(O)c(Br)c(c(c1Br)Br)Br |
InChI | 1/C6H2Br4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H |
InChI_3D | 1S/C6H2Br4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H |
AuxInfo | 1/0/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; |
Duplicates | DB13818_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 |