CompChem-Database: details for selected entry

CHEMBL100129_t0 (136)

FormulaC10H6Cl2N2O2
MW257.08
InChIKeyBBORJSJIGHHHFN-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms23
Number_Heavy_Atoms16
Number_Rings2
Number_Bonds24
Rotat_Bonds1
Unbranched_Chain1
Chiral_Centers0
ONatoms4
HB_Donor1
HB_Acceptor2
OpenEye_HB_Donors1
OpenEye_HB_Acceptors2
Lipinski_HB_Donors1
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP2.48
logP4.3113
PSA65.45
MR63.4902
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol30.25311
PM7_Total_Energy_ev-2802.59976
PM7_Electronic_Energy_ev-15985.33728
PM7_Dipole_Debye8.18324
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.802
PM7_LUMO_Energy_ev-0.724
PM7_COSMO_Area_square_ang237.47
PM7_COSMO_Volue_cubic_ang262.25
PM7_Electron_Affinity_ev0.724
PM7_Ionization_Energy_ev9.802
PM7_Energy_Gap_ev9.078
PM7_Global_Hardness_ev4.539
PM7_Global_Softness_ev0.2203128442388191
PM7_Chemical_Potential_ev-5.263
PM7_Electronigativity_ev5.263
PM7_Back_Donation_Energy_ev-1.13475
PM7_Electrophilicity_ev3.0512413527208637
OPENEYE_Name3-(2,3-dichlorophenyl)-4-nitro-1~{H}-pyrrole
SMILESc1cc(c(c(c1)Cl)Cl)c2c[nH]cc2[N+](=O)[O-]
Canonical_SMILESClc1c(Cl)cccc1c1c[nH]cc1[N](=O)O
InChI1/C10H6Cl2N2O2/c11-8-3-1-2-6(10(8)12)7-4-13-5-9(7)14(15)16/h1-5,13H
InChI_3D1S/C10H7Cl2N2O2/c11-8-3-1-2-6(10(8)12)7-4-13-5-9(7)14(15)16/h1-5,13H,(H,15,16)
AuxInfo1/0/N:1,2,3,4,5,6,7,9,8,10,15,16,11,12,13,14/E:(15,16)/CRV:14.5/rA:22nCCCCCCCCCCNN+O-OClClHHHHHH/rB:d1;s1;;;s2;d4s6;d5s7;d3;d6s9;s4s5;s8;s12;d12;s9;s10;s1;s2;s3;s4;s5;s11;/rC:-1.209,-3.1404,0;-.6201,-2.3321,0;-2.204,-3.0403,0;-.3065,.9518,0;1.3133,.9518,0;-1.0305,-1.4144,0;;1.0015,0,0;-2.6143,-2.1227,0;-2.0297,-1.3051,0;.5008,1.5426,0;1.5883,-.8097,0;2.583,-.7064,0;1.1805,-1.7228,0;-3.6093,-2.0227,0;-2.4379,-.3922,0;-1.0048,-3.5968,0;-.1229,-2.3842,0;-2.4966,-3.4458,0;-.7821,1.1061,0;1.789,1.1056,0;.5,2.0426,0;
DuplicatesCHEMBL100129_t0;CHEMBL100129_t1
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100129_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100129_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100129_t0.sdf