CHEMBL5199910_s0 (2542902) |
Formula | C13H8ClF6NO2 |
MW | 359.66 |
InChIKey | ZHQPYEKNSIRHHS-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 31 |
Number_Heavy_Atoms | 23 |
Number_Rings | 2 |
Number_Bonds | 32 |
Rotat_Bonds | 3 |
Unbranched_Chain | 1 |
Chiral_Centers | 1 |
ONatoms | 3 |
HB_Donor | 0 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4 |
logP | 4.1437 |
PSA | 29.54 |
MR | 71.708 |
ABS | 0.55 |
Solubility | insoluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -329.41506 |
PM7_Total_Energy_ev | -5542.08985 |
PM7_Electronic_Energy_ev | -33763.68914 |
PM7_Dipole_Debye | 3.5694 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.378 |
PM7_LUMO_Energy_ev | -1.352 |
PM7_COSMO_Area_square_ang | 297.59 |
PM7_COSMO_Volue_cubic_ang | 342.35 |
PM7_Electron_Affinity_ev | 1.352 |
PM7_Ionization_Energy_ev | 9.378 |
PM7_Energy_Gap_ev | 8.026 |
PM7_Global_Hardness_ev | 4.013 |
PM7_Global_Softness_ev | 0.24919013207077 |
PM7_Chemical_Potential_ev | -5.365 |
PM7_Electronigativity_ev | 5.365 |
PM7_Back_Donation_Energy_ev | -1.00325 |
PM7_Electrophilicity_ev | 3.5862478195863443 |
OPENEYE_Name | (2~{R})-1-(4-chlorophenyl)-2-[2,2,2-trifluoro-1-(trifluoromethyl)ethoxy]-2~{H}-pyrrol-5-one |
SMILES | c1cc(ccc1N2C(=O)C=CC2OC(C(F)(F)F)C(F)(F)F)Cl |
Canonical_SMILES | Clc1ccc(cc1)N1[C@@H](C=CC1=O)OC(C(F)(F)F)C(F)(F)F |
InChI | 1/C13H8ClF6NO2/c14-7-1-3-8(4-2-7)21-9(22)5-6-10(21)23-11(12(15,16)17)13(18,19)20/h1-6,10-11H |
InChI_3D | 1S/C13H8ClF6NO2/c14-7-1-3-8(4-2-7)21-9(22)5-6-10(21)23-11(12(15,16)17)13(18,19)20/h1-6,10-11H/t10-/m1/s1 |
AuxInfo | 1/0/N:3,4,1,2,7,8,6,5,9,10,11,12,13,23,17,18,19,20,21,22,14,15,16/E:(1,2)(3,4)(12,13)(15,16,17,18,19,20)/rA:31cCCCCCCCCCCCCCNOOFFFFFFClHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;;s11;s11;s5s9s10;d9;s10s11;s12;s12;s12;s13;s13;s13;s6;s1;s2;s3;s4;s7;s8;s10;s11;/rC:-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;.4993,2.5426,0;.4962,4.553,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.139,.1352,0;4.0518,-.2732,0;3.5473,1.048,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2261,.5435,0;3.6435,-1.186,0;4.4601,.6397,0;4.9646,-.6815,0;4.4601,.6397,0;2.6345,1.4563,0;3.9556,1.9608,0;.4947,5.553,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;-.2944,-.4041,0;1.2949,-.4049,0;1.5638,1.3845,0;2.9348,-.3213,0; |
Duplicates | CHEMBL5199910_s0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199910_s0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199910_s0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199910_s0.sdf |