CompChem-Database: details for selected entry

CHEMBL100174_t0 (190)

FormulaC15H19N5O2S
MW333.41
InChIKeyHOYVECBZYTUZCH-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms43
Number_Heavy_Atoms23
Number_Rings2
Number_Bonds44
Rotat_Bonds6
Unbranched_Chain4
Chiral_Centers0
ONatoms7
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors7
Lipinski_Violations0
XLogP30
XLogP2.93
logP5.426
PSA118.75
MR93.5675
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol97.95437
PM7_Total_Energy_ev-3792.13583
PM7_Electronic_Energy_ev-26633.90655
PM7_Dipole_Debye8.55701
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.194
PM7_LUMO_Energy_ev-2.26
PM7_COSMO_Area_square_ang364.96
PM7_COSMO_Volue_cubic_ang394.55
PM7_Electron_Affinity_ev2.26
PM7_Ionization_Energy_ev8.194
PM7_Energy_Gap_ev5.934
PM7_Global_Hardness_ev2.967
PM7_Global_Softness_ev0.33704078193461406
PM7_Chemical_Potential_ev-5.227
PM7_Electronigativity_ev5.227
PM7_Back_Donation_Energy_ev-0.74175
PM7_Electrophilicity_ev4.604234748904617
OPENEYE_Name~{N}-butyl-~{N},3-dimethyl-4-[(~{E})-(5-nitrothiazol-2-yl)azo]aniline
SMILESc1cc(cc(c1N=Nc2ncc(s2)[N+](=O)[O-])C)N(C)CCCC
Canonical_SMILESCCCCN(c1ccc(c(c1)C)/N=N/c1ncc(s1)[N](=O)O)C
InChI1/C15H19N5O2S/c1-4-5-8-19(3)12-6-7-13(11(2)9-12)17-18-15-16-10-14(23-15)20(21)22/h6-7,9-10H,4-5,8H2,1-3H3
InChI_3D1S/C15H20N5O2S/c1-4-5-8-19(3)12-6-7-13(11(2)9-12)17-18-15-16-10-14(23-15)20(21)22/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,22)/b18-17+
AuxInfo1/0/N:11,10,12,13,14,2,1,15,3,4,5,7,6,8,9,16,17,18,19,20,21,22,23/E:(21,22)/CRV:20.5/rA:42cCCCCCCCCCCCCCCCNNNNN+O-OSHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;d4;;s5;;;s11;s13;s14;s4d9;s6;s9w17;s7s12s15;s8;s20;d20;s8s9;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:3.6316,3.5238,0;4.588,3.8331,0;5.122,2.1823,0;;4.1656,1.873,0;3.4252,2.5453,0;5.3381,3.164,0;-.3065,.9519,0;1.3131,.9519,0;3.9549,.8954,0;9.2586,.7913,0;6.4987,4.4496,0;8.5163,1.4614,0;7.774,2.1315,0;7.0318,2.8016,0;1.0014,0,0;2.4738,2.2375,0;2.2646,1.2597,0;6.2895,3.4717,0;-1.2577,1.2606,0;-2.0006,.5911,0;-1.466,2.2386,0;.5007,1.5426,0;3.26,3.8583,0;4.6912,4.3224,0;5.4921,1.8462,0;-.2944,-.4041,0;4.4437,.7901,0;3.8496,.4066,0;3.4662,1.0007,0;9.5936,1.1624,0;8.9235,.4202,0;9.6297,.4562,0;6.0098,4.5542,0;6.9877,4.345,0;6.6033,4.9386,0;8.1812,1.0903,0;8.8514,1.8325,0;7.439,1.7604,0;8.1091,2.5026,0;6.6967,2.4305,0;7.3668,3.1728,0;
DuplicatesCHEMBL100174_t0;CHEMBL100174_t1
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100174_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100174_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100174_t0.sdf