CHEMBL100050 (52) |
Formula | C20H14N4S2 |
MW | 374.48 |
InChIKey | CHVDSOLPNFAJIV-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 40 |
Number_Heavy_Atoms | 26 |
Number_Rings | 4 |
Number_Bonds | 43 |
Rotat_Bonds | 1 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 4 |
HB_Donor | 0 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.48 |
logP | 3.40396 |
PSA | 113.92 |
MR | 108.26 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 152.87837 |
PM7_Total_Energy_ev | -3741.82759 |
PM7_Electronic_Energy_ev | -30250.4281 |
PM7_Dipole_Debye | 11.11867 |
PM7_Point_Group | C2 |
PM7_HOMO_Energy_ev | -8.268 |
PM7_LUMO_Energy_ev | -0.962 |
PM7_COSMO_Area_square_ang | 357.58 |
PM7_COSMO_Volue_cubic_ang | 435.03 |
PM7_Electron_Affinity_ev | 0.962 |
PM7_Ionization_Energy_ev | 8.268 |
PM7_Energy_Gap_ev | 7.306 |
PM7_Global_Hardness_ev | 3.653 |
PM7_Global_Softness_ev | 0.2737476047084588 |
PM7_Chemical_Potential_ev | -4.615 |
PM7_Electronigativity_ev | 4.615 |
PM7_Back_Donation_Energy_ev | -0.91325 |
PM7_Electrophilicity_ev | 2.9151690391459075 |
OPENEYE_Name | (2~{Z},3~{Z})-2,3-bis(3-methyl-1,3-benzothiazol-2-ylidene)butanedinitrile |
SMILES | C(#N)C(=C1N(c2ccccc2S1)C)C(=C3N(c4ccccc4S3)C)C#N |
Canonical_SMILES | N#C/C(=c/1sc2c(n1C)cccc2)/C(=c1/sc2c(n1C)cccc2)/C#N |
InChI | 1/C20H14N4S2/c1-23-15-7-3-5-9-17(15)25-19(23)13(11-21)14(12-22)20-24(2)16-8-4-6-10-18(16)26-20/h3-10H,1-2H3 |
InChI_3D | 1S/C20H14N4S2/c1-23-15-7-3-5-9-17(15)25-19(23)13(11-21)14(12-22)20-24(2)16-8-4-6-10-18(16)26-20/h3-10H,1-2H3/b19-13+,20-14+ |
AuxInfo | 1/0/N:19,20,3,4,5,6,7,8,9,10,1,2,17,18,11,12,13,14,15,16,21,22,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNSSHHHHHHHHHHHHHH/rB:;;;d3;d4;s3;s4;s5;s6;d7;d8;d9s11;d10s12;;;s1w15;s2w16s17;;;t1;t2;s11s15s19;s12s16s20;s13s15;s14s16;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;/rC:4.7858,-.3636,0;4.2857,2.2344,0;;9.0716,1.8708,0;0,1.0058,0;9.0715,.865,0;.868,-.4978,0;8.2036,2.3686,0;.868,1.5138,0;8.2035,.357,0;1.736,-.0012,0;7.3355,1.872,0;1.736,1.0058,0;7.3355,.865,0;3.2858,.5023,0;5.7857,1.3685,0;4.2858,.5024,0;4.7857,1.3684,0;3.0028,-1.2636,0;6.0688,3.1343,0;5.2859,-1.2296,0;3.7856,3.1004,0;2.6938,-.3125,0;6.3777,2.1833,0;2.6938,1.3169,0;6.3777,.5539,0;-.4327,-.2506,0;9.5042,2.1214,0;-.4337,1.2545,0;9.5053,.6162,0;.8677,-.9978,0;8.2038,2.8686,0;.868,2.0138,0;8.2035,-.143,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;5.5932,2.9799,0;6.5443,3.2888,0;5.9143,3.6099,0; |
Duplicates | CHEMBL100050 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100050.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100050.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100050.sdf |