CHEMBL5197267 (2540128) |
Formula | C15H11N5O2 |
MW | 293.28 |
InChIKey | SAJWCJUMROQNKZ-VEWCPZSHNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 33 |
Number_Heavy_Atoms | 22 |
Number_Rings | 3 |
Number_Bonds | 35 |
Rotat_Bonds | 3 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 2 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 0.19 |
logP | 1.45858 |
PSA | 103.57 |
MR | 80.5449 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 35.90229 |
PM7_Total_Energy_ev | -3511.17918 |
PM7_Electronic_Energy_ev | -23182.68782 |
PM7_Dipole_Debye | 11.88662 |
PM7_Point_Group | Cs |
PM7_HOMO_Energy_ev | -8.597 |
PM7_LUMO_Energy_ev | -1.353 |
PM7_COSMO_Area_square_ang | 310.38 |
PM7_COSMO_Volue_cubic_ang | 332.09 |
PM7_Electron_Affinity_ev | 1.353 |
PM7_Ionization_Energy_ev | 8.597 |
PM7_Energy_Gap_ev | 7.244 |
PM7_Global_Hardness_ev | 3.622 |
PM7_Global_Softness_ev | 0.27609055770292656 |
PM7_Chemical_Potential_ev | -4.975 |
PM7_Electronigativity_ev | 4.975 |
PM7_Back_Donation_Energy_ev | -0.9055 |
PM7_Electrophilicity_ev | 3.416706929872998 |
OPENEYE_Name | ~{N}-(3-cyano-1-methyl-indol-5-yl)-6-oxo-1~{H}-pyrimidine-4-carboxamide |
SMILES | C(#N)c1cn(c2c1cc(cc2)NC(=O)c3cc(=O)[nH]cn3)C |
Canonical_SMILES | N#Cc1cn(c2c1cc(cc2)NC(=O)c1nc[nH]c(=O)c1)C |
InChI | 1/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_3D | 1S/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) |
AuxInfo | 1/1/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; |
Duplicates | CHEMBL5197267 |
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 |