DB00521_s0_p7 (554) |
Formula | C16H25N2O3 |
MW | 293.39 |
InChIKey | LWAFSWPYPHEXKX-AJHIGLAVNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 46 |
Number_Heavy_Atoms | 21 |
Number_Rings | 2 |
Number_Bonds | 47 |
Rotat_Bonds | 7 |
Unbranched_Chain | 2 |
Chiral_Centers | 1 |
ONatoms | 5 |
HB_Donor | 3 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.12 |
logP | 0.8109 |
PSA | 75.17 |
MR | 87.1349 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 12.52127 |
PM7_Total_Energy_ev | -3555.50999 |
PM7_Electronic_Energy_ev | -27613.79056 |
PM7_Dipole_Debye | 14.50757 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.513 |
PM7_LUMO_Energy_ev | -3.61 |
PM7_COSMO_Area_square_ang | 321.47 |
PM7_COSMO_Volue_cubic_ang | 379.38 |
PM7_Electron_Affinity_ev | 3.61 |
PM7_Ionization_Energy_ev | 11.513 |
PM7_Energy_Gap_ev | 7.903 |
PM7_Global_Hardness_ev | 3.9515 |
PM7_Global_Softness_ev | 0.25306845501708214 |
PM7_Chemical_Potential_ev | -7.5615 |
PM7_Electronigativity_ev | 7.5615 |
PM7_Back_Donation_Energy_ev | -0.987875 |
PM7_Electrophilicity_ev | 7.234756706314058 |
OPENEYE_Name | ~{tert}-butyl-[(2~{S})-2-hydroxy-3-[(2-oxo-3,4-dihydro-1~{H}-quinolin-5-yl)oxy]propyl]ammonium |
SMILES | c1cc2c(c(c1)OCC(C[NH2+]C(C)(C)C)O)CCC(=O)N2 |
Canonical_SMILES | O[C@@H](C[NH2+]C(C)(C)C)COc1cccc2c1CCC(=O)N2 |
InChI | 1/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)/p+1/fC16H25N2O3/h17-18H/q+1 |
InChI_3D | 1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)/p+1/t11-/m0/s1 |
AuxInfo | 1/1/N:10,11,12,1,2,3,8,9,13,14,15,4,5,6,7,16,18,17,20,19,21/E:(1,2,3)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s4;s7s8;;;;;;s13s14;s10s11s12;s5s7;s13s16;d7;s15;s6s14;s1;s2;s3;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s17;s18;s20;s18;/rC:0,1.0089,0;.8707,1.5185,0;;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-2.8629,.9608,0;-3.2275,-.4056,0;-1.4965,.5962,0;-1.3601,-1.6357,0;.0063,-2.0002,0;-.8592,-2.5012,0;-2.362,.0953,0;2.6125,1.5125,0;-1.8611,-.7702,0;4.3535,1.4968,0;-1.7247,-3.0021,0;.8718,-1.4993,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-3.2957,.7103,0;-2.4302,1.2113,0;-3.1134,1.3936,0;-3.4779,.0271,0;-2.977,-.8384,0;-3.6602,-.6561,0;-1.246,.1635,0;-1.747,1.029,0;-1.0638,.8467,0;-1.7929,-1.8861,0;-.9274,-1.3852,0;.2567,-2.433,0;-.2442,-1.5675,0;-.6087,-2.9339,0;2.614,2.0125,0;-2.2938,-1.0206,0;-1.7242,-3.5021,0;-1.4283,-.5197,0; |
Duplicates | DB00521_s0_p7 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00521_s0_p7.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00521_s0_p7.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00521_s0_p7.sdf |