CHEMBL100356_t1 (382) |
Formula | C14H10ClN3O2 |
MW | 287.71 |
InChIKey | WKLQEOFKEMRHKV-HCKMINDGNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 30 |
Number_Heavy_Atoms | 20 |
Number_Rings | 3 |
Number_Bonds | 32 |
Rotat_Bonds | 3 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.69 |
logP | 2.5866 |
PSA | 70.91 |
MR | 76.6537 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 4.98578 |
PM7_Total_Energy_ev | -3269.18445 |
PM7_Electronic_Energy_ev | -22080.75096 |
PM7_Dipole_Debye | 2.51686 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.34 |
PM7_LUMO_Energy_ev | -0.94 |
PM7_COSMO_Area_square_ang | 271.78 |
PM7_COSMO_Volue_cubic_ang | 310.06 |
PM7_Electron_Affinity_ev | 0.94 |
PM7_Ionization_Energy_ev | 9.34 |
PM7_Energy_Gap_ev | 8.4 |
PM7_Global_Hardness_ev | 4.2 |
PM7_Global_Softness_ev | 0.23809523809523808 |
PM7_Chemical_Potential_ev | -5.14 |
PM7_Electronigativity_ev | 5.14 |
PM7_Back_Donation_Energy_ev | -1.05 |
PM7_Electrophilicity_ev | 3.1451904761904763 |
OPENEYE_Name | 4-(5-chloro-2-hydroxy-phenyl)-3-phenyl-1~{H}-1,2,4-triazol-5-one |
SMILES | c1ccc(cc1)c2n[nH]c(=O)n2c3cc(ccc3O)Cl |
Canonical_SMILES | Clc1ccc(c(c1)n1c(=O)[nH]nc1c1ccccc1)O |
InChI | 1/C14H10ClN3O2/c15-10-6-7-12(19)11(8-10)18-13(16-17-14(18)20)9-4-2-1-3-5-9/h1-8,19H,(H,17,20)/f/h17H |
InChI_3D | 1S/C14H10ClN3O2/c15-10-6-7-12(19)11(8-10)18-13(16-17-14(18)20)9-4-2-1-3-5-9/h1-8,19H,(H,17,20) |
AuxInfo | 1/1/N:1,2,3,4,5,7,6,8,9,12,10,11,13,14,20,15,16,17,18,19/E:(2,3)(4,5)/F:m/E:m/rA:30nCCCCCCCCCCCCCCNNNOOClHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9;;d13;s14s15;s10s13s14;s11;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s18;/rC:2.2066,-3.0449,0;1.2123,-3.1511,0;2.6171,-2.133,0;.6224,-2.3372,0;2.0273,-1.3191,0;-3.1773,-1.5096,0;-2.771,-2.429,0;-1.184,-1.7277,0;1.0269,-1.417,0;-1.5903,-.8082,0;-2.5849,-.7039,0;-1.7723,-2.5427,0;;-1.308,.9518,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-2.9891,.2108,0;-2.2592,1.2604,0;-1.3681,-3.4574,0;2.5,-3.4498,0;1.009,-3.6079,0;3.1145,-2.0821,0;.1252,-2.3903,0;2.2325,-.8631,0;-3.6743,-1.4552,0;-3.0672,-2.8318,0;-.6868,-1.7798,0;-.5015,2.0426,0;-3.4862,.2645,0; |
Duplicates | CHEMBL100356_t1 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100356_t1.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100356_t1.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100356_t1.sdf |