CompChem-Database: details for selected entry

CHEMBL100247 (269)

FormulaC14H11F4NO2
MW301.25
InChIKeyBRHWWFTUZNKUAE-LILDFLRNNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms32
Number_Heavy_Atoms21
Number_Rings2
Number_Bonds33
Rotat_Bonds2
Unbranched_Chain5
Chiral_Centers1
ONatoms3
HB_Donor1
HB_Acceptor1
OpenEye_HB_Donors1
OpenEye_HB_Acceptors1
Lipinski_HB_Donors1
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP3.95
logP4.0869
PSA38.33
MR70.2447
ABS0.55
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-210.54455
PM7_Total_Energy_ev-4507.05635
PM7_Electronic_Energy_ev-27697.78616
PM7_Dipole_Debye5.47227
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.717
PM7_LUMO_Energy_ev-0.971
PM7_COSMO_Area_square_ang289.22
PM7_COSMO_Volue_cubic_ang317.75
PM7_Electron_Affinity_ev0.971
PM7_Ionization_Energy_ev9.717
PM7_Energy_Gap_ev8.746
PM7_Global_Hardness_ev4.373
PM7_Global_Softness_ev0.228675966155957
PM7_Chemical_Potential_ev-5.344
PM7_Electronigativity_ev5.344
PM7_Back_Donation_Energy_ev-1.09325
PM7_Electrophilicity_ev3.2653025383032244
OPENEYE_Name(4~{S})-5-fluoro-4-pent-1-ynyl-4-(trifluoromethyl)-1~{H}-3,1-benzoxazin-2-one
SMILESC(#CCCC)C1(c2c(cccc2F)NC(=O)O1)C(F)(F)F
Canonical_SMILESCCCC#C[C@@]1(OC(=O)Nc2c1c(F)ccc2)C(F)(F)F
InChI1/C14H11F4NO2/c1-2-3-4-8-13(14(16,17)18)11-9(15)6-5-7-10(11)19-12(20)21-13/h5-7H,2-3H2,1H3,(H,19,20)/f/h19H
InChI_3D1S/C14H11F4NO2/c1-2-3-4-8-13(14(16,17)18)11-9(15)6-5-7-10(11)19-12(20)21-13/h5-7H,2-3H2,1H3,(H,19,20)/t13-/m0/s1
AuxInfo1/1/N:11,13,12,2,3,5,4,1,8,7,6,9,10,14,18,19,20,21,15,16,17/E:(16,17,18)/F:m/E:m/rA:32cCCCCCCCCCCCCCCNOOFFFFHHHHHHHHHHH/rB:t1;;d3;s3;;s4d6;d5s6;;s1s6;;s2;s11s12;s10;s7s9;d9;s9s10;s8;s14;s14;s14;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s15;/rC:1.9555,1.2703,0;1.3097,2.0338,0;0,-1.0056,0;.8679,-1.5033,0;;1.7358,0,0;1.7371,-1.0056,0;.8679,.5079,0;3.4748,-1.0033,0;2.6012,.5067,0;-.6274,4.3245,0;.664,2.7974,0;.0183,3.561,0;3.7239,1.8491,0;2.6038,-1.5045,0;4.3408,-1.5034,0;3.4735,.0023,0;.8679,1.5079,0;2.9569,2.4906,0;4.491,1.2075,0;4.3655,2.6161,0;-.4326,-1.2562,0;.8677,-2.0033,0;-.4337,.2487,0;-1.0092,4.0017,0;-.2456,4.6474,0;-.9503,4.7063,0;.2822,2.4745,0;1.0458,3.1203,0;.4001,3.8838,0;-.3635,3.2381,0;2.6038,-2.0045,0;
DuplicatesCHEMBL100247;CHEMBL108750_s0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100247.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100247.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100247.sdf