CHEMBL101568 (1660) |
Formula | C11H9ClF3NO2 |
MW | 279.65 |
InChIKey | QPGFDZKVPMAZHR-WYUMXYHSNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 27 |
Number_Heavy_Atoms | 18 |
Number_Rings | 2 |
Number_Bonds | 28 |
Rotat_Bonds | 1 |
Unbranched_Chain | 2 |
Chiral_Centers | 1 |
ONatoms | 3 |
HB_Donor | 1 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.48 |
logP | 4.2077 |
PSA | 38.33 |
MR | 62.7137 |
ABS | 0.55 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -228.562 |
PM7_Total_Energy_ev | -3914.33855 |
PM7_Electronic_Energy_ev | -23054.52932 |
PM7_Dipole_Debye | 3.57727 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.598 |
PM7_LUMO_Energy_ev | -1.109 |
PM7_COSMO_Area_square_ang | 247.71 |
PM7_COSMO_Volue_cubic_ang | 280.41 |
PM7_Electron_Affinity_ev | 1.109 |
PM7_Ionization_Energy_ev | 9.598 |
PM7_Energy_Gap_ev | 8.489 |
PM7_Global_Hardness_ev | 4.2445 |
PM7_Global_Softness_ev | 0.23559901048415596 |
PM7_Chemical_Potential_ev | -5.3535 |
PM7_Electronigativity_ev | 5.3535 |
PM7_Back_Donation_Energy_ev | -1.061125 |
PM7_Electrophilicity_ev | 3.376129373306632 |
OPENEYE_Name | (4~{S})-6-chloro-4-ethyl-4-(trifluoromethyl)-1~{H}-3,1-benzoxazin-2-one |
SMILES | c1cc(cc2c1NC(=O)OC2(CC)C(F)(F)F)Cl |
Canonical_SMILES | CC[C@@]1(OC(=O)Nc2c1cc(Cl)cc2)C(F)(F)F |
InChI | 1/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_3D | 1S/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 |
AuxInfo | 1/1/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; |
Duplicates | CHEMBL101568 |
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 |