CompChem-Database: details for selected entry

DB00521_s0_p7 (554)

FormulaC16H25N2O3
MW293.39
InChIKeyLWAFSWPYPHEXKX-AJHIGLAVNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms46
Number_Heavy_Atoms21
Number_Rings2
Number_Bonds47
Rotat_Bonds7
Unbranched_Chain2
Chiral_Centers1
ONatoms5
HB_Donor3
HB_Acceptor2
OpenEye_HB_Donors4
OpenEye_HB_Acceptors2
Lipinski_HB_Donors3
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP1.12
logP0.8109
PSA75.17
MR87.1349
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol12.52127
PM7_Total_Energy_ev-3555.50999
PM7_Electronic_Energy_ev-27613.79056
PM7_Dipole_Debye14.50757
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.513
PM7_LUMO_Energy_ev-3.61
PM7_COSMO_Area_square_ang321.47
PM7_COSMO_Volue_cubic_ang379.38
PM7_Electron_Affinity_ev3.61
PM7_Ionization_Energy_ev11.513
PM7_Energy_Gap_ev7.903
PM7_Global_Hardness_ev3.9515
PM7_Global_Softness_ev0.25306845501708214
PM7_Chemical_Potential_ev-7.5615
PM7_Electronigativity_ev7.5615
PM7_Back_Donation_Energy_ev-0.987875
PM7_Electrophilicity_ev7.234756706314058
OPENEYE_Name~{tert}-butyl-[(2~{S})-2-hydroxy-3-[(2-oxo-3,4-dihydro-1~{H}-quinolin-5-yl)oxy]propyl]ammonium
SMILESc1cc2c(c(c1)OCC(C[NH2+]C(C)(C)C)O)CCC(=O)N2
Canonical_SMILESO[C@@H](C[NH2+]C(C)(C)C)COc1cccc2c1CCC(=O)N2
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)/p+1/fC16H25N2O3/h17-18H/q+1
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)/p+1/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: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;
DuplicatesDB00521_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