CompChem-Database: details for selected entry

CHEMBL5199698_p0 (2542685)

FormulaC19H23F4N3O
MW385.41
InChIKeyHVHRHDHQHUAOQI-UHFFFAOYNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms50
Number_Heavy_Atoms27
Number_Rings2
Number_Bonds51
Rotat_Bonds8
Unbranched_Chain2
Chiral_Centers1
ONatoms4
HB_Donor1
HB_Acceptor2
OpenEye_HB_Donors2
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP3.74
logP5.8614
PSA61.03
MR95.6834
ABS0.55
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-187.12032
PM7_Total_Energy_ev-5360.41876
PM7_Electronic_Energy_ev-39104.63283
PM7_Dipole_Debye3.46092
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.695
PM7_LUMO_Energy_ev-1.256
PM7_COSMO_Area_square_ang385.98
PM7_COSMO_Volue_cubic_ang453.86
PM7_Electron_Affinity_ev1.256
PM7_Ionization_Energy_ev9.695
PM7_Energy_Gap_ev8.439
PM7_Global_Hardness_ev4.2195
PM7_Global_Softness_ev0.2369949046095509
PM7_Chemical_Potential_ev-5.4755
PM7_Electronigativity_ev5.4755
PM7_Back_Donation_Energy_ev-1.054875
PM7_Electrophilicity_ev3.5526839969190664
OPENEYE_Name(2~{S})-1-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridyl]-3-pyridyl]oxy]-2,4-dimethyl-pentan-2-amine
SMILESc1cnc(cc1c2cc(c(cn2)OCC(C)(CC(C)C)N)C(F)F)C(F)F
Canonical_SMILESCC(C[C@@](COc1cnc(cc1C(F)F)c1ccnc(c1)C(F)F)(N)C)C
InChI1/C19H23F4N3O/c1-11(2)8-19(3,24)10-27-16-9-26-14(7-13(16)17(20)21)12-4-5-25-15(6-12)18(22)23/h4-7,9,11,17-18H,8,10,24H2,1-3H3
InChI_3D1S/C19H23F4N3O/c1-11(2)8-19(3,24)10-27-16-9-26-14(7-13(16)17(20)21)12-4-5-25-15(6-12)18(22)23/h4-7,9,11,17-18H,8,10,24H2,1-3H3/t19-/m0/s1
AuxInfo1/0/N:11,12,13,1,4,2,3,14,5,15,18,6,7,9,10,8,16,17,19,24,25,26,27,22,21,20,23/E:(1,2)(20,21)(22,23)/rA:50cCCCCCCCCCCCCCCCCCCCNNNOFFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;s1d2;d3;d5s7;s3s6;s2;;;;;;s7;s10;s11s12s14;s13s14s15;s5d9;s4d10;s19;s8s15;s16;s16;s17;s17;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s22;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.872,-1.5,0;-.8675,1.5027,0;.8631,-2.5051,0;;-.8721,-2.5001,0;-.0089,-3.0051,0;0,-1,0;.8675,1.5027,0;3.5857,-3.7889,0;3.2257,-2.4213,0;2.5781,-5.5165,0;2.2181,-4.1489,0;.8505,-4.5089,0;-1.7396,-2.9975,0;1.735,2.0001,0;2.7219,-3.2851,0;1.7143,-5.0127,0;.872,-1.5,0;0,2.0104,0;1.2105,-5.8766,0;-.0133,-4.0051,0;-1.2421,-3.865,0;-2.237,-2.13,0;1.2376,2.8676,0;2.2324,1.1326,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3046,-1.2494,0;-1.3012,1.7514,0;1.2946,-2.7577,0;3.3338,-4.2208,0;3.8376,-3.357,0;4.0176,-4.0408,0;3.6576,-2.6732,0;2.7938,-2.1694,0;3.4776,-1.9894,0;2.3262,-5.9485,0;2.83,-5.0846,0;3.01,-5.7685,0;1.7862,-3.897,0;2.65,-4.4008,0;.5986,-4.9408,0;1.1024,-4.077,0;-2.1733,-3.2462,0;2.1687,2.2489,0;2.29,-3.0332,0;1.4586,-6.3107,0;.7105,-5.8744,0;
DuplicatesCHEMBL5199698_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199698_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199698_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199698_p0.sdf