CHEMBL5199548 (2542527) |
Formula | C17H13N7 |
MW | 315.34 |
InChIKey | PLXWMELCKZLSSC-LILDFLRNNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 37 |
Number_Heavy_Atoms | 24 |
Number_Rings | 4 |
Number_Bonds | 40 |
Rotat_Bonds | 3 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 1 |
HB_Acceptor | 5 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 5 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.56 |
logP | 2.44478 |
PSA | 96.07 |
MR | 88.3347 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 177.65906 |
PM7_Total_Energy_ev | -3563.95512 |
PM7_Electronic_Energy_ev | -26071.49807 |
PM7_Dipole_Debye | 3.75741 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.944 |
PM7_LUMO_Energy_ev | -1.232 |
PM7_COSMO_Area_square_ang | 328.98 |
PM7_COSMO_Volue_cubic_ang | 367.45 |
PM7_Electron_Affinity_ev | 1.232 |
PM7_Ionization_Energy_ev | 8.944 |
PM7_Energy_Gap_ev | 7.712 |
PM7_Global_Hardness_ev | 3.856 |
PM7_Global_Softness_ev | 0.25933609958506226 |
PM7_Chemical_Potential_ev | -5.088 |
PM7_Electronigativity_ev | 5.088 |
PM7_Back_Donation_Energy_ev | -0.964 |
PM7_Electrophilicity_ev | 3.356813278008299 |
OPENEYE_Name | 4-[[5-methyl-4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-1-yl]methyl]benzonitrile |
SMILES | C(#N)c1ccc(cc1)Cn2c(c(nn2)c3c4cc[nH]c4ncn3)C |
Canonical_SMILES | N#Cc1ccc(cc1)Cn1nnc(c1C)c1ncnc2c1cc[nH]2 |
InChI | 1/C17H13N7/c1-11-15(16-14-6-7-19-17(14)21-10-20-16)22-23-24(11)9-13-4-2-12(8-18)3-5-13/h2-7,10H,9H2,1H3,(H,19,20,21)/f/h19H |
InChI_3D | 1S/C17H13N7/c1-11-15(16-14-6-7-19-17(14)21-10-20-16)22-23-24(11)9-13-4-2-12(8-18)3-5-13/h2-7,10H,9H2,1H3,(H,19,20,21) |
AuxInfo | 1/1/N:16,2,3,4,5,6,7,1,17,8,14,9,11,10,13,12,15,18,23,19,20,21,22,24/E:(2,3)(4,5)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;s1s2d3;s6;s4d5;d10;s12;d13;s10;s14;s11;t1;d8s12;s8d15;s13;d21;s7s15;s14s17s22;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s23;/rC:-5.2859,6.7837,0;-3.7019,6.0866,0;-5.1027,5.0628,0;-3.1088,5.2751,0;-4.5095,4.2513,0;;.592,-.8146,0;-2.6938,-1.3168,0;-4.6958,5.9764,0;-.9578,-.311,0;-3.5095,4.3533,0;-1.8258,.1969,0;-1.8258,1.1969,0;-2.634,1.7857,0;-.9578,-1.3181,0;-4.2974,1.2421,0;-2.9195,3.5459,0;-5.876,7.5911,0;-2.6938,-.311,0;-1.8258,-1.8147,0;-1.0163,1.7866,0;-1.3248,2.7395,0;0,-1.6294,0;-2.3294,2.7386,0;-3.5005,6.5442,0;-5.5998,5.0099,0;-2.6118,5.3302,0;-4.7129,3.7945,0;.1545,.4755,0;1.092,-.8146,0;-3.1265,-1.5674,0;-4.1421,.7668,0;-4.4527,1.7173,0;-4.7727,1.0867,0;-2.5158,3.841,0;-3.3231,3.2509,0;.1545,-2.1049,0; |
Duplicates | CHEMBL5199548 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199548.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199548.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199548.sdf |