CHEMBL5199607_p7 (2542594) |
Formula | C14H16BrN2O2 |
MW | 324.2 |
InChIKey | STXBBDMWKRQJOH-FYKAVQNNNA-O |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 35 |
Number_Heavy_Atoms | 19 |
Number_Rings | 3 |
Number_Bonds | 37 |
Rotat_Bonds | 3 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 4 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.31 |
logP | 2.6872 |
PSA | 46.79 |
MR | 82.4047 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 119.02524 |
PM7_Total_Energy_ev | -3113.7043 |
PM7_Electronic_Energy_ev | -21797.75312 |
PM7_Dipole_Debye | 8.35894 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.981 |
PM7_LUMO_Energy_ev | -4.481 |
PM7_COSMO_Area_square_ang | 286.05 |
PM7_COSMO_Volue_cubic_ang | 321.18 |
PM7_Electron_Affinity_ev | 4.481 |
PM7_Ionization_Energy_ev | 11.981 |
PM7_Energy_Gap_ev | 7.5 |
PM7_Global_Hardness_ev | 3.75 |
PM7_Global_Softness_ev | 0.26666666666666666 |
PM7_Chemical_Potential_ev | -8.231 |
PM7_Electronigativity_ev | 8.231 |
PM7_Back_Donation_Energy_ev | -0.9375 |
PM7_Electrophilicity_ev | 9.033248133333334 |
OPENEYE_Name | 5-bromo-7-(morpholin-4-ium-4-ylmethyl)quinolin-8-ol |
SMILES | c1cc2c(c(c(cc2Br)C[NH+]3CCOCC3)O)nc1 |
Canonical_SMILES | Oc1c(C[NH+]2CCOCC2)cc(c2c1nccc2)Br |
InChI | 1/C14H15BrN2O2/c15-12-8-10(9-17-4-6-19-7-5-17)14(18)13-11(12)2-1-3-16-13/h1-3,8,18H,4-7,9H2/p+1/fC14H16BrN2O2/h17H/q+1 |
InChI_3D | 1S/C14H15BrN2O2/c15-12-8-10(9-17-4-6-19-7-5-17)14(18)13-11(12)2-1-3-16-13/h1-3,8,18H,4-7,9H2/p+1 |
AuxInfo | 1/1/N:1,2,4,10,11,12,13,3,14,6,5,9,7,8,19,15,16,18,17/E:(4,5)(6,7)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNN+OOBrHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s5;s6d7;s3d5;;;s10;s11;s6;d4s7;s10s11s14;s12s13;s8;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s16;/rC:3.4805,-.0073,0;2.6039,-.5053,0;;3.4848,1.0014,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;-3.3716,2.5438,0;-1.7436,3.1436,0;-3.7191,3.487,0;-2.0911,4.0868,0;-.8675,1.5063,0;2.6125,1.5125,0;-2.3856,2.3768,0;-3.0806,4.2633,0;.8707,2.5185,0;.8718,-1.4993,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;3.9191,1.2491,0;-3.3687,2.0438,0;-3.8636,2.4545,0;-1.3113,3.3949,0;-1.4215,2.7612,0;-4.1507,3.2344,0;-4.0435,3.8675,0;-2.0911,4.5868,0;-1.5989,4.1746,0;-1.1162,1.0726,0;-.6188,1.9401,0;.4377,2.7685,0;-2.5543,1.9062,0; |
Duplicates | CHEMBL5199607_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199607_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199607_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199607_p7.sdf |