CompChem-Database: details for selected entry

CHEMBL100406_s0_p0 (429)

FormulaC17H22N2O
MW270.37
InChIKeyWQWPUTDMTVRSDR-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms42
Number_Heavy_Atoms20
Number_Rings2
Number_Bonds43
Rotat_Bonds5
Unbranched_Chain3
Chiral_Centers1
ONatoms3
HB_Donor0
HB_Acceptor1
OpenEye_HB_Donors0
OpenEye_HB_Acceptors2
Lipinski_HB_Donors0
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP3
logP2.2431
PSA23.55
MR85.433
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol39.01941
PM7_Total_Energy_ev-3051.11624
PM7_Electronic_Energy_ev-22523.6633
PM7_Dipole_Debye3.94631
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.966
PM7_LUMO_Energy_ev0.093
PM7_COSMO_Area_square_ang318.78
PM7_COSMO_Volue_cubic_ang358.35
PM7_Electron_Affinity_ev-0.093
PM7_Ionization_Energy_ev8.966
PM7_Energy_Gap_ev9.059
PM7_Global_Hardness_ev4.5295
PM7_Global_Softness_ev0.22077491996909152
PM7_Chemical_Potential_ev-4.4365
PM7_Electronigativity_ev4.4365
PM7_Back_Donation_Energy_ev-1.132375
PM7_Electrophilicity_ev2.1727047411414064
OPENEYE_Name~{N}-methyl-~{N}-[(1~{R})-1-phenyl-4-pyrrolidin-1-yl-but-2-ynyl]acetamide
SMILESC(#CC(c1ccccc1)N(C(=O)C)C)CN2CCCC2
Canonical_SMILESCN([C@H](c1ccccc1)C#CCN1CCCC1)C(=O)C
InChI1/C17H22N2O/c1-15(20)18(2)17(16-9-4-3-5-10-16)11-8-14-19-12-6-7-13-19/h3-5,9-10,17H,6-7,12-14H2,1-2H3
InChI_3D1S/C17H22N2O/c1-15(20)18(2)17(16-9-4-3-5-10-16)11-8-14-19-12-6-7-13-19/h3-5,9-10,17H,6-7,12-14H2,1-2H3/t17-/m0/s1
AuxInfo1/0/N:14,15,3,4,5,10,11,1,6,7,2,12,13,16,9,8,17,19,18,20/E:(4,5)(6,7)(9,10)(12,13)/rA:42cCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s9;;s1;s2s8;s12s13s16;s9s15s17;d9;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;/rC:.4977,3.5426,0;.4962,4.5426,0;-2.5157,5.538,0;-2.0169,4.6713,0;-2.0195,6.4063,0;-1.0117,4.6728,0;-1.0143,6.4078,0;-.5053,5.5411,0;1.9934,6.4109,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.9934,6.4124,0;1.996,4.6789,0;.4993,2.5426,0;.4947,5.5426,0;.5008,1.5426,0;1.4947,5.5441,0;1.492,7.2762,0;-3.0157,5.5372,0;-2.2669,4.2382,0;-2.2708,6.8385,0;-.7623,4.2394,0;-.7663,6.8419,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;2.9926,6.9124,0;2.9941,5.9124,0;3.4934,6.4132,0;1.5634,4.4282,0;2.4286,4.9295,0;2.2467,4.2462,0;-.0007,2.5418,0;.9993,2.5434,0;.4939,6.0426,0;
DuplicatesCHEMBL100406_s0_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100406_s0_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100406_s0_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100406_s0_p0.sdf