CompChem-Database: details for selected entry

CHEMBL5199011 (2541959)

FormulaC24H17F3N4O
MW434.42
InChIKeyUPPDETQJTDKFRY-SCXYCHFONA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms49
Number_Heavy_Atoms32
Number_Rings4
Number_Bonds52
Rotat_Bonds6
Unbranched_Chain2
Chiral_Centers0
ONatoms5
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors2
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP4.71
logP5.76468
PSA81.57
MR114.853
ABS0.55
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-75.53797
PM7_Total_Energy_ev-5613.89203
PM7_Electronic_Energy_ev-46468.62585
PM7_Dipole_Debye5.47269
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.027
PM7_LUMO_Energy_ev-1.306
PM7_COSMO_Area_square_ang378.52
PM7_COSMO_Volue_cubic_ang503.24
PM7_Electron_Affinity_ev1.306
PM7_Ionization_Energy_ev9.027
PM7_Energy_Gap_ev7.721
PM7_Global_Hardness_ev3.8605
PM7_Global_Softness_ev0.25903380391141045
PM7_Chemical_Potential_ev-5.1665
PM7_Electronigativity_ev5.1665
PM7_Back_Donation_Energy_ev-0.965125
PM7_Electrophilicity_ev3.457158690584121
OPENEYE_Name~{N}-[4-cyano-3-(trifluoromethyl)phenyl]-3-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
SMILESC(#N)c1ccc(cc1C(F)(F)F)NC(=O)CCc2cccc(c2)c3cc4cc[nH]c4nc3
Canonical_SMILESN#Cc1ccc(cc1C(F)(F)F)NC(=O)CCc1cccc(c1)c1cnc2c(c1)cc[nH]2
InChI1/C24H17F3N4O/c25-24(26,27)21-12-20(6-5-18(21)13-28)31-22(32)7-4-15-2-1-3-16(10-15)19-11-17-8-9-29-23(17)30-14-19/h1-3,5-6,8-12,14H,4,7H2,(H,29,30)(H,31,32)/f/h29,31H
InChI_3D1S/C24H17F3N4O/c25-24(26,27)21-12-20(6-5-18(21)13-28)31-22(32)7-4-15-2-1-3-16(10-15)19-11-17-8-9-29-23(17)30-14-19/h1-3,5-6,8-12,14H,4,7H2,(H,29,30)(H,31,32)
AuxInfo1/1/N:2,5,4,22,3,6,23,7,12,9,8,10,1,11,17,15,14,13,16,19,18,21,20,24,30,31,32,25,27,26,28,29/E:(25,26,27)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;;;;;;d7;s1s3;s7d8;s4d9;s8d11s15;d5s9;s10d13;s6d10;s14;;s17;s21s22;s18;t1;s11d20;s12s20;s19s21;d21;s24;s24;s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s27;s28;/rC:-2.6403,10.5189,0;-2.6025,1.4957,0;-1.7663,9.0252,0;-1.7328,1.002,0;-2.6068,2.5009,0;-1.7619,8.02,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;-3.4969,8.0125,0;;3.2858,.5022,0;-2.636,9.5189,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;-3.5013,9.0177,0;-2.6272,7.5086,0;1.736,-.0013,0;-1.7547,6.0124,0;-1.7459,4.0124,0;-1.7503,5.0124,0;-4.3688,9.5151,0;-2.6447,11.5189,0;.868,-.4979,0;2.6938,-.3126,0;-2.6229,6.5086,0;-.8908,6.5161,0;-4.8663,8.6477,0;-3.8713,10.3826,0;-5.2363,10.0126,0;-3.034,1.2432,0;-1.3348,9.2777,0;-1.7306,.502,0;-3.0417,2.7477,0;-1.3271,7.7732,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-3.9296,7.7619,0;-.4327,-.2506,0;3.7858,.5022,0;-2.2459,4.0102,0;-1.2459,4.0146,0;-1.2503,5.0145,0;-2.2503,5.0102,0;2.8483,-.7881,0;-3.0548,6.2567,0;
DuplicatesCHEMBL5199011
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199011.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199011.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199011.sdf