CompChem-Database: details for selected entry

CHEMBL5199622_p0 (2542602)

FormulaC17H22FN3O
MW303.38
InChIKeyMLMVCQYIAGOODR-UHFFFAOYNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms44
Number_Heavy_Atoms22
Number_Rings4
Number_Bonds47
Rotat_Bonds5
Unbranched_Chain3
Chiral_Centers0
ONatoms4
HB_Donor2
HB_Acceptor0
OpenEye_HB_Donors2
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP1.67
logP2.5902
PSA40.29
MR88.1864
ABS0.55
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-5.97185
PM7_Total_Energy_ev-3702.61222
PM7_Electronic_Energy_ev-26891.7246
PM7_Dipole_Debye4.38624
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.628
PM7_LUMO_Energy_ev-0.385
PM7_COSMO_Area_square_ang330.17
PM7_COSMO_Volue_cubic_ang372.17
PM7_Electron_Affinity_ev0.385
PM7_Ionization_Energy_ev8.628
PM7_Energy_Gap_ev8.243
PM7_Global_Hardness_ev4.1215
PM7_Global_Softness_ev0.24263011039670024
PM7_Chemical_Potential_ev-4.5065
PM7_Electronigativity_ev4.5065
PM7_Back_Donation_Energy_ev-1.030375
PM7_Electrophilicity_ev2.4637319240567757
OPENEYE_Name1-(6-fluoro-1~{H}-indol-3-yl)-~{N}-[(3-pyrrolidin-1-yloxetan-3-yl)methyl]methanamine
SMILESc1cc(cc2c1c(c[nH]2)CNCC3(COC3)N4CCCC4)F
Canonical_SMILESFc1ccc2c(c1)[nH]cc2CNCC1(COC1)N1CCCC1
InChI1/C17H22FN3O/c18-14-3-4-15-13(9-20-16(15)7-14)8-19-10-17(11-22-12-17)21-5-1-2-6-21/h3-4,7,9,19-20H,1-2,5-6,8,10-12H2
InChI_3D1S/C17H22FN3O/c18-14-3-4-15-13(9-20-16(15)7-14)8-19-10-17(11-22-12-17)21-5-1-2-6-21/h3-4,7,9,19-20H,1-2,5-6,8,10-12H2
AuxInfo1/0/N:9,10,2,1,11,12,3,16,4,17,13,14,6,8,5,7,15,22,20,18,19,21/E:(1,2)(5,6)(11,12)/rA:44nCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d4s5;s3d5;s2d3;;s9;s9;s10;;;s13s14;s6;s15;s4s7;s11s12s15;s16s17;s13s14;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s20;/rC:.868,-.4978,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;4.9827,-5.4188,0;5.1925,-4.4396,0;3.9879,-5.5192,0;4.3271,-3.9353,0;1.6596,-5.2202,0;.8895,-4.0342,0;1.8675,-4.2421,0;3.2345,-1.9769,0;2.0755,-3.264,0;2.6938,1.3169,0;3.5792,-4.606,0;2.2834,-2.2858,0;.6815,-5.0122,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;5.4799,-5.4723,0;4.9811,-5.9188,0;5.3973,-3.9834,0;5.6677,-4.5952,0;4.0907,-6.0085,0;3.5123,-5.6736,0;3.9564,-3.5998,0;4.6224,-3.5318,0;2.1486,-5.3242,0;1.5556,-5.7092,0;.4004,-3.9302,0;.9934,-3.5451,0;3.389,-2.4524,0;3.71,-1.8224,0;2.5645,-3.368,0;1.5864,-3.16,0;2.8483,1.7924,0;1.9119,-1.9513,0;
DuplicatesCHEMBL5199622_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199622_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199622_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199622_p0.sdf