CompChem-Database: details for selected entry

CHEMBL5199729 (2542721)

FormulaC17H14FNO
MW267.3
InChIKeyGVMCIVOOKCKTQA-UHFFFAOYNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms34
Number_Heavy_Atoms20
Number_Rings4
Number_Bonds37
Rotat_Bonds1
Unbranched_Chain1
Chiral_Centers2
ONatoms2
HB_Donor0
HB_Acceptor1
OpenEye_HB_Donors0
OpenEye_HB_Acceptors1
Lipinski_HB_Donors0
Lipinski_HB_Acceptors2
Lipinski_Violations0
XLogP30
XLogP2.68
logP3.3359
PSA20.31
MR78.581
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-27.33487
PM7_Total_Energy_ev-3223.76938
PM7_Electronic_Energy_ev-21970.44476
PM7_Dipole_Debye3.98306
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.7
PM7_LUMO_Energy_ev-0.323
PM7_COSMO_Area_square_ang275.11
PM7_COSMO_Volue_cubic_ang313.41
PM7_Electron_Affinity_ev0.323
PM7_Ionization_Energy_ev8.7
PM7_Energy_Gap_ev8.377
PM7_Global_Hardness_ev4.1885
PM7_Global_Softness_ev0.2387489554733198
PM7_Chemical_Potential_ev-4.5115
PM7_Electronigativity_ev4.5115
PM7_Back_Donation_Energy_ev-1.047125
PM7_Electrophilicity_ev2.429704219887788
OPENEYE_Name(3~{S},3~{a}~{R})-3-(4-fluorophenyl)-2,3,3~{a},4-tetrahydropyrrolo[1,2-a]indol-1-one
SMILESc1ccc2c(c1)CC3N2C(=O)CC3c4ccc(cc4)F
Canonical_SMILESFc1ccc(cc1)[C@@H]1CC(=O)N2[C@@H]1Cc1c2cccc1
InChI1/C17H14FNO/c18-13-7-5-11(6-8-13)14-10-17(20)19-15-4-2-1-3-12(15)9-16(14)19/h1-8,14,16H,9-10H2
InChI_3D1S/C17H14FNO/c18-13-7-5-11(6-8-13)14-10-17(20)19-15-4-2-1-3-12(15)9-16(14)19/h1-8,14,16H,9-10H2/t14-,16+/m0/s1
AuxInfo1/0/N:1,2,3,6,4,5,7,8,14,15,9,10,12,16,11,17,13,20,18,19/E:(5,6)(7,8)/rA:34cCCCCCCCCCCCCCCCCCNOFHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;d6s10;s7d8;;s10;s13;s9s15;s14s16;s11s13s17;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;/rC:;.0051,1.0055,0;.8635,-.5043,0;6.382,1.9187,0;6.5707,.194,0;.8736,1.5067,0;7.3812,2.0281,0;7.57,.3034,0;5.9818,1.0022,0;1.7415,-.0079,0;1.7426,.9967,0;7.9803,1.221,0;3.2838,2.1191,0;2.6967,-.3194,0;4.2379,1.8138,0;4.2422,.8118,0;3.2908,.4981,0;2.6984,1.3061,0;2.9706,3.0688,0;8.9743,1.3298,0;-.4343,-.2478,0;-.4273,1.2566,0;.86,-1.0043,0;6.0857,2.3215,0;6.3687,-.2633,0;.8754,2.0067,0;7.5812,2.4863,0;7.8644,-.1007,0;3.1296,-.5696,0;2.493,-.776,0;4.3397,2.3033,0;4.7354,1.7637,0;4.3483,.3232,0;2.7908,.497,0;
DuplicatesCHEMBL5199729
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199729.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199729.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199729.sdf