CompChem-Database: details for selected entry

DB00521_s0_p0 (553)

FormulaC16H24N2O3
MW292.38
InChIKeyLWAFSWPYPHEXKX-GPQMBLKYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms45
Number_Heavy_Atoms21
Number_Rings2
Number_Bonds46
Rotat_Bonds7
Unbranched_Chain2
Chiral_Centers1
ONatoms5
HB_Donor3
HB_Acceptor2
OpenEye_HB_Donors3
OpenEye_HB_Acceptors3
Lipinski_HB_Donors3
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP1.12
logP2.228
PSA70.59
MR85.8772
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-123.38886
PM7_Total_Energy_ev-3548.17569
PM7_Electronic_Energy_ev-26576.97028
PM7_Dipole_Debye6.75746
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.917
PM7_LUMO_Energy_ev-0.12
PM7_COSMO_Area_square_ang325.42
PM7_COSMO_Volue_cubic_ang378.64
PM7_Electron_Affinity_ev0.12
PM7_Ionization_Energy_ev8.917
PM7_Energy_Gap_ev8.797
PM7_Global_Hardness_ev4.3985
PM7_Global_Softness_ev0.22735023303398885
PM7_Chemical_Potential_ev-4.5185
PM7_Electronigativity_ev4.5185
PM7_Back_Donation_Energy_ev-1.099625
PM7_Electrophilicity_ev2.320886921677845
OPENEYE_Name5-[(2~{S})-3-(~{tert}-butylamino)-2-hydroxy-propoxy]-3,4-dihydro-1~{H}-quinolin-2-one
SMILESc1cc2c(c(c1)OCC(CNC(C)(C)C)O)CCC(=O)N2
Canonical_SMILESO[C@H](COc1cccc2c1CCC(=O)N2)CNC(C)(C)C
InChI1/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_3D1S/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
AuxInfo1/1/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;
DuplicatesDB00521_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