CHEMBL5199788 (2542781) |
Formula | C15H11Br2NO5 |
MW | 445.06 |
InChIKey | KDISKCAAXILSQE-LILDFLRNNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 34 |
Number_Heavy_Atoms | 23 |
Number_Rings | 3 |
Number_Bonds | 36 |
Rotat_Bonds | 5 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 6 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.36 |
logP | 4.4637 |
PSA | 77.02 |
MR | 90.9 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -118.68615 |
PM7_Total_Energy_ev | -4096.8868 |
PM7_Electronic_Energy_ev | -27808.31026 |
PM7_Dipole_Debye | 3.83814 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.609 |
PM7_LUMO_Energy_ev | -1.098 |
PM7_COSMO_Area_square_ang | 336.39 |
PM7_COSMO_Volue_cubic_ang | 372.77 |
PM7_Electron_Affinity_ev | 1.098 |
PM7_Ionization_Energy_ev | 8.609 |
PM7_Energy_Gap_ev | 7.511 |
PM7_Global_Hardness_ev | 3.7555 |
PM7_Global_Softness_ev | 0.26627612834509384 |
PM7_Chemical_Potential_ev | -4.8535 |
PM7_Electronigativity_ev | 4.8535 |
PM7_Back_Donation_Energy_ev | -0.938875 |
PM7_Electrophilicity_ev | 3.1362617827186794 |
OPENEYE_Name | 6-(3,5-dibromo-4-methoxy-anilino)-1,3-benzodioxole-5-carboxylic acid |
SMILES | c1c(c(cc2c1OCO2)Nc3cc(c(c(c3)Br)OC)Br)C(=O)O |
Canonical_SMILES | COc1c(Br)cc(cc1Br)Nc1cc2OCOc2cc1C(=O)O |
InChI | 1/C15H11Br2NO5/c1-21-14-9(16)2-7(3-10(14)17)18-11-5-13-12(22-6-23-13)4-8(11)15(19)20/h2-5,18H,6H2,1H3,(H,19,20)/f/h19H |
InChI_3D | 1S/C15H11Br2NO5/c1-21-14-9(16)2-7(3-10(14)17)18-11-5-13-12(22-6-23-13)4-8(11)15(19)20/h2-5,18H,6H2,1H3,(H,19,20) |
AuxInfo | 1/1/N:15,3,4,1,2,14,7,5,11,12,6,8,9,10,13,22,23,16,17,20,21,18,19/E:(2,3)(9,10)(16,17)(19,20)/F:15,3,4,1,2,14,7,5,11,12,6,8,9,10,13,22,23,16,20,17,21,18,19/E:(2,3)(9,10)(16,17)/rA:34nCCCCCCCCCCCCCCCNOOOOOBrBrHHHHHHHHHHH/rB:;;;d1;d2s5;d3s4;s1;s2d8;;s3d10;d4s10;s5;;;s6s7;d13;s8s14;s9s14;s13;s10s15;s11;s12;s1;s2;s3;s4;s14;s14;s15;s15;s15;s16;s20;/rC:.868,.5079,0;.868,-1.5037,0;-.6469,-3.383,0;-2.382,-3.388,0;;0,-1.0058,0;-1.5129,-2.8829,0;1.736,0,0;1.736,-1.0071,0;-1.5102,-4.8881,0;-.6411,-4.383,0;-2.3851,-4.3931,0;-.8675,.4975,0;3.2858,-.5036,0;-.6355,-6.383,0;-1.5143,-1.8829,0;-.8704,1.4975,0;2.6938,.311,0;2.6938,-1.3184,0;-1.732,-.005,0;-1.5044,-5.8881,0;.227,-4.8793,0;-3.2497,-4.8956,0;.868,1.0079,0;.8677,-2.0037,0;-.2146,-3.1317,0;-2.815,-3.138,0;3.6573,-.169,0;3.6574,-.8382,0;-.388,-5.9486,0;-.883,-6.8175,0;-.201,-6.6305,0;-1.9477,-1.6335,0;-2.1658,.2437,0; |
Duplicates | CHEMBL5199788 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199788.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199788.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199788.sdf |