CompChem-Database: details for selected entry

CHEMBL100094_t0 (95)

FormulaC8H4ClN3O4
MW241.59
InChIKeyNJSTWYWKRNSLNW-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms22
Number_Heavy_Atoms16
Number_Rings2
Number_Bonds23
Rotat_Bonds2
Unbranched_Chain1
Chiral_Centers0
ONatoms7
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors7
Lipinski_Violations0
XLogP30
XLogP0.8
logP2.4282
PSA100.85
MR54.5115
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol33.75645
PM7_Total_Energy_ev-3036.77752
PM7_Electronic_Energy_ev-15998.26836
PM7_Dipole_Debye5.01097
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.869
PM7_LUMO_Energy_ev-2.529
PM7_COSMO_Area_square_ang227.85
PM7_COSMO_Volue_cubic_ang235.34
PM7_Electron_Affinity_ev2.529
PM7_Ionization_Energy_ev9.869
PM7_Energy_Gap_ev7.34
PM7_Global_Hardness_ev3.67
PM7_Global_Softness_ev0.2724795640326976
PM7_Chemical_Potential_ev-6.199
PM7_Electronigativity_ev6.199
PM7_Back_Donation_Energy_ev-0.9175
PM7_Electrophilicity_ev5.235367983651226
OPENEYE_Name3-(4-chloro-3-nitro-phenyl)oxadiazol-3-ium-5-olate
SMILESc1cc(c(cc1[n+]2cc(on2)[O-])[N+](=O)[O-])Cl
Canonical_SMILESOc1onn(c1)c1ccc(c(c1)[N](=O)O)Cl
InChI1/C8H4ClN3O4/c9-6-2-1-5(3-7(6)12(14)15)11-4-8(13)16-10-11/h1-4H
InChI_3D1S/C8H6ClN3O4/c9-6-2-1-5(3-7(6)12(14)15)11-4-8(13)16-10-11/h1-4,13H,(H,14,15)
AuxInfo1/0/N:1,2,3,4,5,7,6,8,16,9,10,11,12,13,14,15/E:(14,15)/CRV:11+1,12.5,13-1/rA:20nCCCCCCCCNN+N+O-O-OOClHHHH/rB:d1;;;s1d3;s3;s2d6;d4;;s4s5d9;s6;s8;s11;d11;s8s9;s7;s1;s2;s3;s4;/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;
DuplicatesCHEMBL100094_t0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100094_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100094_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100094_t0.sdf