CHEMBL5199852 (2542845) |
Formula | C10H8BrClN2O2 |
MW | 303.54 |
InChIKey | GRJQRLJOBDATTN-YHMJCDSINA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 24 |
Number_Heavy_Atoms | 16 |
Number_Rings | 2 |
Number_Bonds | 25 |
Rotat_Bonds | 2 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 4 |
HB_Donor | 1 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.27 |
logP | 2.48 |
PSA | 54.98 |
MR | 66.7017 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -35.23724 |
PM7_Total_Energy_ev | -2788.07354 |
PM7_Electronic_Energy_ev | -16230.30026 |
PM7_Dipole_Debye | 5.46092 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.513 |
PM7_LUMO_Energy_ev | -1.604 |
PM7_COSMO_Area_square_ang | 253.63 |
PM7_COSMO_Volue_cubic_ang | 274.22 |
PM7_Electron_Affinity_ev | 1.604 |
PM7_Ionization_Energy_ev | 9.513 |
PM7_Energy_Gap_ev | 7.909 |
PM7_Global_Hardness_ev | 3.9545 |
PM7_Global_Softness_ev | 0.252876469844481 |
PM7_Chemical_Potential_ev | -5.5585 |
PM7_Electronigativity_ev | 5.5585 |
PM7_Back_Donation_Energy_ev | -0.988625 |
PM7_Electrophilicity_ev | 3.906552313819699 |
OPENEYE_Name | 3-(bromomethyl)-5-chloro-6-methoxy-1~{H}-quinoxalin-2-one |
SMILES | c1cc(c(c2c1[nH]c(=O)c(n2)CBr)Cl)OC |
Canonical_SMILES | COc1ccc2c(c1Cl)nc(c(=O)[nH]2)CBr |
InChI | 1/C10H8BrClN2O2/c1-16-7-3-2-5-9(8(7)12)13-6(4-11)10(15)14-5/h2-3H,4H2,1H3,(H,14,15)/f/h14H |
InChI_3D | 1S/C10H8BrClN2O2/c1-16-7-3-2-5-9(8(7)12)13-6(4-11)10(15)14-5/h2-3H,4H2,1H3,(H,14,15) |
AuxInfo | 1/1/N:9,1,2,10,4,7,5,6,3,8,16,15,11,12,13,14/F:m/rA:24nCCCCCCCCCCNNOOClBrHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s7;s3d7;s4s8;d8;s5s9;s6;s10;s1;s2;s9;s9;s9;s10;s10;s12;/rC:.8679,.5078,0;;1.7371,-1.0057,0;1.7358,0,0;0,-1.0057,0;.8679,-1.5035,0;3.4748,-1.0035,0;3.4735,.0022,0;-1.732,-1.0082,0;4.3408,-1.5036,0;2.6038,-1.5046,0;2.6012,.5067,0;4.3394,.5024,0;-.8653,-1.5069,0;.8676,-2.5035,0;5.2067,-2.0037,0;.8679,1.0078,0;-.4337,.2487,0;-1.4827,-.5748,0;-1.9814,-1.4415,0;-2.1654,-.7588,0;4.5908,-1.0706,0;4.0907,-1.9366,0;2.5999,1.0067,0; |
Duplicates | CHEMBL5199852 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199852.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199852.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199852.sdf |