CompChem-Database: details for selected entry

CHEMBL5197267 (2540128)

FormulaC15H11N5O2
MW293.28
InChIKeySAJWCJUMROQNKZ-VEWCPZSHNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms33
Number_Heavy_Atoms22
Number_Rings3
Number_Bonds35
Rotat_Bonds3
Unbranched_Chain2
Chiral_Centers0
ONatoms7
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors7
Lipinski_Violations0
XLogP30
XLogP0.19
logP1.45858
PSA103.57
MR80.5449
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol35.90229
PM7_Total_Energy_ev-3511.17918
PM7_Electronic_Energy_ev-23182.68782
PM7_Dipole_Debye11.88662
PM7_Point_GroupCs
PM7_HOMO_Energy_ev-8.597
PM7_LUMO_Energy_ev-1.353
PM7_COSMO_Area_square_ang310.38
PM7_COSMO_Volue_cubic_ang332.09
PM7_Electron_Affinity_ev1.353
PM7_Ionization_Energy_ev8.597
PM7_Energy_Gap_ev7.244
PM7_Global_Hardness_ev3.622
PM7_Global_Softness_ev0.27609055770292656
PM7_Chemical_Potential_ev-4.975
PM7_Electronigativity_ev4.975
PM7_Back_Donation_Energy_ev-0.9055
PM7_Electrophilicity_ev3.416706929872998
OPENEYE_Name~{N}-(3-cyano-1-methyl-indol-5-yl)-6-oxo-1~{H}-pyrimidine-4-carboxamide
SMILESC(#N)c1cn(c2c1cc(cc2)NC(=O)c3cc(=O)[nH]cn3)C
Canonical_SMILESN#Cc1cn(c2c1cc(cc2)NC(=O)c1nc[nH]c(=O)c1)C
InChI1/C15H11N5O2/c1-20-7-9(6-16)11-4-10(2-3-13(11)20)19-15(22)12-5-14(21)18-8-17-12/h2-5,7-8H,1H3,(H,19,22)(H,17,18,21)/f/h18-19H
InChI_3D1S/C15H11N5O2/c1-20-7-9(6-16)11-4-10(2-3-13(11)20)19-15(22)12-5-14(21)18-8-17-12/h2-5,7-8H,1H3,(H,19,22)(H,17,18,21)
AuxInfo1/1/N:15,3,2,4,10,1,5,11,6,9,7,12,8,13,14,16,17,19,20,18,21,22/F:m/rA:33nCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHH/rB:;d2;;;s1d5;s4s6;s2d7;s3d4;;;d10;s10;s12;;t1;d11s12;s5s8s15;s11s13;s9s14;d13;d14;s2;s3;s4;s5;s10;s11;s15;s15;s15;s19;s20;/rC:3.0028,-1.2636,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;;-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;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;-1.2912,-3.2513,0;-3.8969,-1.7545,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-3.9012,-3.2607,0;-1.2987,-.2519,0;
DuplicatesCHEMBL5197267
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197267.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197267.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197267.sdf