CHEMBL100209_m2_s0_p0 (231) |
Formula | C11H14ClN3O2 |
MW | 255.7 |
InChIKey | ZGYHZZRFXSSHRE-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 31 |
Number_Heavy_Atoms | 17 |
Number_Rings | 3 |
Number_Bonds | 33 |
Rotat_Bonds | 4 |
Unbranched_Chain | 4 |
Chiral_Centers | 2 |
ONatoms | 5 |
HB_Donor | 0 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.29 |
logP | 1.72 |
PSA | 50.86 |
MR | 67.481 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 46.3199 |
PM7_Total_Energy_ev | -2951.799 |
PM7_Electronic_Energy_ev | -17864.17772 |
PM7_Dipole_Debye | 3.76795 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.65 |
PM7_LUMO_Energy_ev | -0.629 |
PM7_COSMO_Area_square_ang | 277.22 |
PM7_COSMO_Volue_cubic_ang | 287.51 |
PM7_Electron_Affinity_ev | 0.629 |
PM7_Ionization_Energy_ev | 9.65 |
PM7_Energy_Gap_ev | 9.021 |
PM7_Global_Hardness_ev | 4.5105 |
PM7_Global_Softness_ev | 0.2217049107637734 |
PM7_Chemical_Potential_ev | -5.1395 |
PM7_Electronigativity_ev | 5.1395 |
PM7_Back_Donation_Energy_ev | -1.127625 |
PM7_Electrophilicity_ev | 2.928107776299745 |
OPENEYE_Name | (~{E})-1-[(1~{R},3~{R},4~{R})-1-azabicyclo[2.2.1]heptan-3-yl]-~{N}-[(3-chloroisoxazol-5-yl)methoxy]methanimine |
SMILES | c1c(onc1Cl)CON=CC2CN3CCC2C3 |
Canonical_SMILES | Clc1noc(c1)CO/N=C/[C@H]1CN2C[C@@H]1CC2 |
InChI | 1/C11H14ClN3O2/c12-11-3-10(17-14-11)7-16-13-4-9-6-15-2-1-8(9)5-15/h3-4,8-9H,1-2,5-7H2 |
InChI_3D | 1S/C11H14ClN3O2/c12-11-3-10(17-14-11)7-16-13-4-9-6-15-2-1-8(9)5-15/h3-4,8-9H,1-2,5-7H2/b13-4+/t8-,9-/m0/s1 |
AuxInfo | 1/0/N:5,6,1,4,8,7,11,10,9,2,3,17,13,12,14,16,15/rA:31cCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;;s4s7;s5s8s9;s2;d3;w4;s6s7s8;s2s12;s11s13;s3;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;/rC:-6.4465,-2.5605,0;-5.485,-2.286,0;-6.4799,-3.5615,0;-3.48,.7107,0;0,1.018,0;;-1.7572,0,0;-.4473,.4988,0;-1.7572,1.018,0;-.8786,1.5322,0;-5.1448,-1.3456,0;-5.539,-3.9049,0;-3.8202,-.2296,0;-.8638,-.5038,0;-4.9214,-3.1125,0;-4.8046,-.4052,0;-7.3087,-4.121,0;-6.8406,-2.2528,0;-3.8022,1.0931,0;.1729,1.4872,0;.4922,.9302,0;.4923,.0875,0;.1724,-.4693,0;-1.925,-.471,0;-2.2499,.0852,0;-.0511,.8038,0;-.0506,.1945,0;-1.9301,1.4872,0;-.8786,2.0322,0;-5.615,-1.1755,0;-4.6746,-1.5157,0; |
Duplicates | CHEMBL100209_m2_s0_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100209_m2_s0_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100209_m2_s0_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100209_m2_s0_p0.sdf |