CHEMBL100461_p0 (482) |
Formula | C15H17NO2 |
MW | 243.3 |
InChIKey | JADOYZZQMNOBML-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 35 |
Number_Heavy_Atoms | 18 |
Number_Rings | 2 |
Number_Bonds | 36 |
Rotat_Bonds | 7 |
Unbranched_Chain | 5 |
Chiral_Centers | 0 |
ONatoms | 3 |
HB_Donor | 2 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.24 |
logP | 2.9517 |
PSA | 41.49 |
MR | 71.8597 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -27.32846 |
PM7_Total_Energy_ev | -2847.68921 |
PM7_Electronic_Energy_ev | -17641.32517 |
PM7_Dipole_Debye | 2.25584 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.684 |
PM7_LUMO_Energy_ev | -0.107 |
PM7_COSMO_Area_square_ang | 296.65 |
PM7_COSMO_Volue_cubic_ang | 306.19 |
PM7_Electron_Affinity_ev | 0.107 |
PM7_Ionization_Energy_ev | 8.684 |
PM7_Energy_Gap_ev | 8.577 |
PM7_Global_Hardness_ev | 4.2885 |
PM7_Global_Softness_ev | 0.23318176518596245 |
PM7_Chemical_Potential_ev | -4.3955 |
PM7_Electronigativity_ev | 4.3955 |
PM7_Back_Donation_Energy_ev | -1.072125 |
PM7_Electrophilicity_ev | 2.252584849014807 |
OPENEYE_Name | 4-[2-(benzylamino)ethoxy]phenol |
SMILES | c1ccc(cc1)CNCCOc2ccc(cc2)O |
Canonical_SMILES | Oc1ccc(cc1)OCCNCc1ccccc1 |
InChI | 1/C15H17NO2/c17-14-6-8-15(9-7-14)18-11-10-16-12-13-4-2-1-3-5-13/h1-9,16-17H,10-12H2 |
InChI_3D | 1S/C15H17NO2/c17-14-6-8-15(9-7-14)18-11-10-16-12-13-4-2-1-3-5-13/h1-9,16-17H,10-12H2 |
AuxInfo | 1/0/N:1,2,3,4,5,6,7,8,9,14,15,13,10,11,12,16,17,18/E:(2,3)(4,5)(6,7)(8,9)/rA:35nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;;s14;s13s14;s11;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,8.0233,0;-3.4656,8.0233,0;-1.7306,7.0181,0;-3.4656,7.0181,0;0,2.0104,0;-2.5981,8.5208,0;-2.5981,6.5104,0;0,3.0104,0;-.866,4.5104,0;-1.7321,5.0104,0;0,4.0104,0;-2.5981,9.5208,0;-2.5981,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2979,8.2739,0;-3.8982,8.2739,0;-1.2968,6.7694,0;-3.8993,6.7694,0;-.5,3.0104,0;.5,3.0104,0;-.616,4.9434,0;-1.116,4.0774,0;-1.9821,4.5774,0;-1.4821,5.4434,0;.433,4.2604,0;-3.0311,9.7708,0; |
Duplicates | CHEMBL100461_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100461_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100461_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100461_p0.sdf |