CompChem-Database: details for selected entry

CHEMBL5199905 (2542898)

FormulaC21H14ClN5O2
MW403.83
InChIKeyIDDFWVVVUTZKFY-SPEPDGBUNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms43
Number_Heavy_Atoms29
Number_Rings4
Number_Bonds46
Rotat_Bonds5
Unbranched_Chain2
Chiral_Centers0
ONatoms7
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors7
Lipinski_Violations0
XLogP30
XLogP2.5
logP3.62328
PSA103.57
MR110.042
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol52.9809
PM7_Total_Energy_ev-4555.34625
PM7_Electronic_Energy_ev-34457.83285
PM7_Dipole_Debye10.92775
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.647
PM7_LUMO_Energy_ev-1.362
PM7_COSMO_Area_square_ang402.61
PM7_COSMO_Volue_cubic_ang451.2
PM7_Electron_Affinity_ev1.362
PM7_Ionization_Energy_ev8.647
PM7_Energy_Gap_ev7.285
PM7_Global_Hardness_ev3.6425
PM7_Global_Softness_ev0.27453671928620454
PM7_Chemical_Potential_ev-5.0045
PM7_Electronigativity_ev5.0045
PM7_Back_Donation_Energy_ev-0.910625
PM7_Electrophilicity_ev3.437888846945779
OPENEYE_Name~{N}-[1-[(4-chlorophenyl)methyl]-3-cyano-indol-5-yl]-6-oxo-1~{H}-pyrimidine-4-carboxamide
SMILESC(#N)c1cn(c2c1cc(cc2)NC(=O)c3cc(=O)[nH]cn3)Cc4ccc(cc4)Cl
Canonical_SMILESN#Cc1cn(c2c1cc(cc2)NC(=O)c1nc[nH]c(=O)c1)Cc1ccc(cc1)Cl
InChI1/C21H14ClN5O2/c22-15-3-1-13(2-4-15)10-27-11-14(9-23)17-7-16(5-6-19(17)27)26-21(29)18-8-20(28)25-12-24-18/h1-8,11-12H,10H2,(H,26,29)(H,24,25,28)/f/h25-26H
InChI_3D1S/C21H14ClN5O2/c22-15-3-1-13(2-4-15)10-27-11-14(9-23)17-7-16(5-6-19(17)27)26-21(29)18-8-20(28)25-12-24-18/h1-8,11-12H,10H2,(H,26,29)(H,24,25,28)
AuxInfo1/1/N:2,3,6,7,5,4,8,16,1,21,9,17,12,10,15,14,11,18,13,19,20,29,22,23,25,26,24,27,28/E:(1,2)(3,4)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHH/rB:;;;d4;d2;s3;;;s1d9;s8s10;s2d3;s4d11;s5d8;s6d7;;;d16;s16;s18;s12;t1;d17s18;s9s13s21;s17s19;s14s20;d19;d20;s15;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s21;s21;s25;s26;/rC:3.0028,-1.2636,0;2.6405,3.9602,0;4.2906,3.4241,0;.868,1.5138,0;0,1.0058,0;2.9511,4.9162,0;4.6012,4.3801,0;.868,-.4978,0;3.2858,.5023,0;2.6938,-.3125,0;1.736,-.0012,0;3.3118,3.219,0;1.736,1.0058,0;;3.933,5.131,0;-1.7249,-3.0025,0;-3.4642,-2.0052,0;-1.7292,-2.0025,0;-2.5947,-3.5063,0;-.8639,-1.5013,0;3.0028,2.268,0;3.3117,-2.2146,0;-2.5945,-1.5014,0;2.6938,1.3169,0;-3.4686,-3.0101,0;-.8653,-.5013,0;-2.5903,-4.5063,0;.0029,-2,0;4.242,6.0821,0;2.1516,3.8556,0;4.6246,3.0521,0;.868,2.0138,0;-.4337,1.2545,0;2.6154,5.2868,0;5.0906,4.4826,0;.8677,-.9978,0;3.7858,.5023,0;-1.2912,-3.2513,0;-3.8969,-1.7545,0;3.4783,2.1135,0;2.5273,2.4225,0;-3.9012,-3.2607,0;-1.2987,-.2519,0;
DuplicatesCHEMBL5199905
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199905.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199905.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199905.sdf