CompChem-Database: details for selected entry

ChEBI309594_p0 (108719)

FormulaC17H28N2O3
MW308.42
InChIKeyCMHHMUWAYWTMGS-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms50
Number_Heavy_Atoms22
Number_Rings1
Number_Bonds50
Rotat_Bonds11
Unbranched_Chain5
Chiral_Centers0
ONatoms5
HB_Donor1
HB_Acceptor1
OpenEye_HB_Donors2
OpenEye_HB_Acceptors2
Lipinski_HB_Donors1
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP2.97
logP3.5275
PSA64.79
MR89.9699
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-123.63189
PM7_Total_Energy_ev-3724.64647
PM7_Electronic_Energy_ev-27783.45727
PM7_Dipole_Debye5.08434
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.295
PM7_LUMO_Energy_ev-0.221
PM7_COSMO_Area_square_ang379.21
PM7_COSMO_Volue_cubic_ang403.96
PM7_Electron_Affinity_ev0.221
PM7_Ionization_Energy_ev8.295
PM7_Energy_Gap_ev8.074
PM7_Global_Hardness_ev4.037
PM7_Global_Softness_ev0.24770869457517958
PM7_Chemical_Potential_ev-4.258
PM7_Electronigativity_ev4.258
PM7_Back_Donation_Energy_ev-1.00925
PM7_Electrophilicity_ev2.245549170175873
OPENEYE_Name2-(diethylamino)ethyl 4-amino-3-butoxy-benzoate
SMILESc1cc(c(cc1C(=O)OCCN(CC)CC)OCCCC)N
Canonical_SMILESCCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC
InChI1/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_3D1S/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
AuxInfo1/0/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;
DuplicatesChEBI309594_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