DB00521_s0_p0 (553) |
Formula | C16H24N2O3 |
MW | 292.38 |
InChIKey | LWAFSWPYPHEXKX-GPQMBLKYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 45 |
Number_Heavy_Atoms | 21 |
Number_Rings | 2 |
Number_Bonds | 46 |
Rotat_Bonds | 7 |
Unbranched_Chain | 2 |
Chiral_Centers | 1 |
ONatoms | 5 |
HB_Donor | 3 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.12 |
logP | 2.228 |
PSA | 70.59 |
MR | 85.8772 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -123.38886 |
PM7_Total_Energy_ev | -3548.17569 |
PM7_Electronic_Energy_ev | -26576.97028 |
PM7_Dipole_Debye | 6.75746 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.917 |
PM7_LUMO_Energy_ev | -0.12 |
PM7_COSMO_Area_square_ang | 325.42 |
PM7_COSMO_Volue_cubic_ang | 378.64 |
PM7_Electron_Affinity_ev | 0.12 |
PM7_Ionization_Energy_ev | 8.917 |
PM7_Energy_Gap_ev | 8.797 |
PM7_Global_Hardness_ev | 4.3985 |
PM7_Global_Softness_ev | 0.22735023303398885 |
PM7_Chemical_Potential_ev | -4.5185 |
PM7_Electronigativity_ev | 4.5185 |
PM7_Back_Donation_Energy_ev | -1.099625 |
PM7_Electrophilicity_ev | 2.320886921677845 |
OPENEYE_Name | 5-[(2~{S})-3-(~{tert}-butylamino)-2-hydroxy-propoxy]-3,4-dihydro-1~{H}-quinolin-2-one |
SMILES | c1cc2c(c(c1)OCC(CNC(C)(C)C)O)CCC(=O)N2 |
Canonical_SMILES | O[C@H](COc1cccc2c1CCC(=O)N2)CNC(C)(C)C |
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)/f/h18H |
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)/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:45cCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.3233,-2.5049,0;-3.9558,-3.8705,0;-2.9577,-2.1374,0;-1.7247,-3.0021,0;.0063,-2.0002,0;-.8592,-2.5012,0;-3.4568,-3.0039,0;2.6125,1.5125,0;-2.5902,-3.503,0;4.3535,1.4968,0;-.3583,-3.3666,0;.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;-4.5728,-2.9381,0;-4.0738,-2.0716,0;-4.7566,-2.2553,0;-4.3891,-3.621,0;-3.5225,-4.12,0;-4.2054,-4.3038,0;-3.391,-1.8878,0;-2.5244,-2.3869,0;-2.7081,-1.7041,0;-1.9752,-2.5693,0;-1.4742,-3.4348,0;.2567,-2.433,0;-.2442,-1.5675,0;-1.1097,-2.0684,0;2.614,2.0125,0;-2.5897,-4.003,0;-.6078,-3.7999,0; |
Duplicates | DB00521_s0_p0 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00521_s0_p0.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00521_s0_p0.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00521_s0_p0.sdf |