ChEBI309594_p0 (108719) |
Formula | C17H28N2O3 |
MW | 308.42 |
InChIKey | CMHHMUWAYWTMGS-UHFFFAOYNA-N |
Entry_Date | 2023-11-01 |
Net_Charge | 0 |
Number_Atoms | 50 |
Number_Heavy_Atoms | 22 |
Number_Rings | 1 |
Number_Bonds | 50 |
Rotat_Bonds | 11 |
Unbranched_Chain | 5 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 1 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.97 |
logP | 3.5275 |
PSA | 64.79 |
MR | 89.9699 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -123.63189 |
PM7_Total_Energy_ev | -3724.64647 |
PM7_Electronic_Energy_ev | -27783.45727 |
PM7_Dipole_Debye | 5.08434 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.295 |
PM7_LUMO_Energy_ev | -0.221 |
PM7_COSMO_Area_square_ang | 379.21 |
PM7_COSMO_Volue_cubic_ang | 403.96 |
PM7_Electron_Affinity_ev | 0.221 |
PM7_Ionization_Energy_ev | 8.295 |
PM7_Energy_Gap_ev | 8.074 |
PM7_Global_Hardness_ev | 4.037 |
PM7_Global_Softness_ev | 0.24770869457517958 |
PM7_Chemical_Potential_ev | -4.258 |
PM7_Electronigativity_ev | 4.258 |
PM7_Back_Donation_Energy_ev | -1.00925 |
PM7_Electrophilicity_ev | 2.245549170175873 |
OPENEYE_Name | 2-(diethylamino)ethyl 4-amino-3-butoxy-benzoate |
SMILES | c1cc(c(cc1C(=O)OCCN(CC)CC)OCCCC)N |
Canonical_SMILES | CCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC |
InChI | 1/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3 |
InChI_3D | 1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3 |
AuxInfo | 1/0/N:8,9,10,11,13,14,12,1,2,15,16,17,3,4,5,6,7,18,19,20,21,22/E:(2,3)(5,6)/rA:50nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;s8;s11;s9;s10;;s12;s15;s5;s13s14s15;d7;s6s16;s7s17;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;3.4641,5.0104,0;4.3243,-4.5075,0;6.0607,-1.51,0;2.5981,4.5104,0;1.7321,4.0104,0;4.3258,-3.5075,0;5.194,-2.0088,0;3.4619,-2.0063,0;.866,3.5104,0;2.5966,-1.505,0;-1.735,2.0001,0;4.3272,-2.5075,0;2.5995,.495,0;0,3.0104,0;1.7313,-1.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.2141,5.4434,0;3.7141,4.5774,0;3.8971,5.2604,0;3.8243,-4.5068,0;4.8243,-4.5082,0;4.3236,-5.0075,0;6.3101,-1.9434,0;5.8114,-1.0767,0;6.4941,-1.2607,0;2.8481,4.0774,0;2.3481,4.9434,0;1.9821,3.5774,0;1.4821,4.4434,0;4.8258,-3.5082,0;3.8258,-3.5068,0;4.9446,-1.5754,0;5.4434,-2.4422,0;3.2113,-2.4389,0;3.7126,-1.5736,0;.616,3.9434,0;1.116,3.0774,0;2.8473,-1.0724,0;2.346,-1.9377,0;-2.1673,1.7489,0;-1.7365,2.5001,0; |
Duplicates | ChEBI309594_p0 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000300000-0000349999/Compound-0000309500-0000309749/ChEBI309594_p0.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000300000-0000349999/Compound-0000309500-0000309749/ChEBI309594_p0.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000300000-0000349999/Compound-0000309500-0000309749/ChEBI309594_p0.sdf |