CHEMBL100094_t1 (96) |
Formula | C8H5ClN3O4 |
MW | 242.6 |
InChIKey | NJSTWYWKRNSLNW-PGQAUJNKNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 21 |
Number_Heavy_Atoms | 16 |
Number_Rings | 2 |
Number_Bonds | 22 |
Rotat_Bonds | 2 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 1 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.87 |
logP | 2.5368 |
PSA | 97.01 |
MR | 56.092 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 208.65505 |
PM7_Total_Energy_ev | -3042.51642 |
PM7_Electronic_Energy_ev | -16244.79776 |
PM7_Dipole_Debye | 13.42182 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -13.971 |
PM7_LUMO_Energy_ev | -6.758 |
PM7_COSMO_Area_square_ang | 231.07 |
PM7_COSMO_Volue_cubic_ang | 237.76 |
PM7_Electron_Affinity_ev | 6.758 |
PM7_Ionization_Energy_ev | 13.971 |
PM7_Energy_Gap_ev | 7.213 |
PM7_Global_Hardness_ev | 3.6065 |
PM7_Global_Softness_ev | 0.2772771384999307 |
PM7_Chemical_Potential_ev | -10.3645 |
PM7_Electronigativity_ev | 10.3645 |
PM7_Back_Donation_Energy_ev | -0.901625 |
PM7_Electrophilicity_ev | 14.892951649798974 |
OPENEYE_Name | 3-(4-chloro-3-nitro-phenyl)oxadiazol-3-ium-5-ol |
SMILES | c1cc(c(cc1[n+]2cc(on2)O)N(=O)=O)Cl |
Canonical_SMILES | Oc1onn(c1)c1ccc(c(c1)N(=O)=O)Cl |
InChI | 1/C8H4ClN3O4/c9-6-2-1-5(3-7(6)12(14)15)11-4-8(13)16-10-11/h1-4H/p+1/fC8H5ClN3O4/h13H/q+1 |
InChI_3D | 1S/C8H5ClN3O4/c9-6-2-1-5(3-7(6)12(14)15)11-4-8(13)16-10-11/h1-4,13H |
AuxInfo | 1/1/N:1,2,3,4,5,7,6,8,16,9,10,11,12,13,14,15/E:(14,15)/F:m/E:m/CRV:11+1,12.5,13-1/rA:21nCCCCCCCCNN+NOOOOClHHHHH/rB:d1;;;s1d3;s3;s2d6;d4;;s4s5d9;s6;s8;d11;d11;s8s9;s7;s1;s2;s3;s4;s12;/rC:2.5827,-.7035,0;3.1725,-1.5174,0;1.1778,-1.7216,0;;1.5883,-.8097,0;1.7677,-2.5356,0;2.768,-2.4376,0;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.3571,-3.4474,0;-1.2577,1.2604,0;1.9416,-4.2589,0;.3622,-3.5478,0;.5008,1.5426,0;3.3548,-3.2473,0;2.7859,-.2467,0;3.6697,-1.4643,0;.6804,-1.7726,0;-.2944,-.4041,0;-1.6291,.9257,0; |
Duplicates | CHEMBL100094_t1 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100094_t1.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100094_t1.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100094_t1.sdf |