CompChem-Database: details for selected entry

CHEMBL101568 (1660)

FormulaC11H9ClF3NO2
MW279.65
InChIKeyQPGFDZKVPMAZHR-WYUMXYHSNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms27
Number_Heavy_Atoms18
Number_Rings2
Number_Bonds28
Rotat_Bonds1
Unbranched_Chain2
Chiral_Centers1
ONatoms3
HB_Donor1
HB_Acceptor1
OpenEye_HB_Donors1
OpenEye_HB_Acceptors1
Lipinski_HB_Donors1
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP3.48
logP4.2077
PSA38.33
MR62.7137
ABS0.55
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-228.562
PM7_Total_Energy_ev-3914.33855
PM7_Electronic_Energy_ev-23054.52932
PM7_Dipole_Debye3.57727
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.598
PM7_LUMO_Energy_ev-1.109
PM7_COSMO_Area_square_ang247.71
PM7_COSMO_Volue_cubic_ang280.41
PM7_Electron_Affinity_ev1.109
PM7_Ionization_Energy_ev9.598
PM7_Energy_Gap_ev8.489
PM7_Global_Hardness_ev4.2445
PM7_Global_Softness_ev0.23559901048415596
PM7_Chemical_Potential_ev-5.3535
PM7_Electronigativity_ev5.3535
PM7_Back_Donation_Energy_ev-1.061125
PM7_Electrophilicity_ev3.376129373306632
OPENEYE_Name(4~{S})-6-chloro-4-ethyl-4-(trifluoromethyl)-1~{H}-3,1-benzoxazin-2-one
SMILESc1cc(cc2c1NC(=O)OC2(CC)C(F)(F)F)Cl
Canonical_SMILESCC[C@@]1(OC(=O)Nc2c1cc(Cl)cc2)C(F)(F)F
InChI1/C11H9ClF3NO2/c1-2-10(11(13,14)15)7-5-6(12)3-4-8(7)16-9(17)18-10/h3-5H,2H2,1H3,(H,16,17)/f/h16H
InChI_3D1S/C11H9ClF3NO2/c1-2-10(11(13,14)15)7-5-6(12)3-4-8(7)16-9(17)18-10/h3-5H,2H2,1H3,(H,16,17)/t10-/m0/s1
AuxInfo1/1/N:9,10,2,1,3,6,4,5,7,8,11,18,15,16,17,12,13,14/E:(13,14,15)/F:m/E:m/rA:27cCCCCCCCCCCCNOOFFFClHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;;s8s9;s8;s5s7;d7;s7s8;s11;s11;s11;s6;s1;s2;s3;s9;s9;s9;s10;s10;s12;/rC:.8679,-1.5033,0;0,-1.0056,0;.8679,.5079,0;1.7358,0,0;1.7371,-1.0056,0;;3.4748,-1.0033,0;2.6012,.5067,0;.8255,2.6065,0;1.4712,1.8429,0;3.7239,1.8491,0;2.6038,-1.5045,0;4.3408,-1.5034,0;3.4735,.0023,0;2.9569,2.4906,0;4.491,1.2075,0;4.3655,2.6161,0;-.8675,.4975,0;.8677,-2.0033,0;-.4326,-1.2562,0;.8679,1.0079,0;1.2072,2.9294,0;.4437,2.2837,0;.5026,2.9883,0;1.853,2.1658,0;1.0894,1.5201,0;2.6038,-2.0045,0;
DuplicatesCHEMBL101568
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101568.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101568.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101568.sdf