CHEMBL100167_p0_t0 (181) |
Formula | C19H16ClN3O2S |
MW | 385.87 |
InChIKey | GZLNHXTXALDNBU-HBJDOQCPNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 42 |
Number_Heavy_Atoms | 26 |
Number_Rings | 3 |
Number_Bonds | 44 |
Rotat_Bonds | 7 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 2 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.49 |
logP | 5.6691 |
PSA | 105.43 |
MR | 108.863 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 18.67806 |
PM7_Total_Energy_ev | -4141.25799 |
PM7_Electronic_Energy_ev | -29839.03722 |
PM7_Dipole_Debye | 4.92117 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.686 |
PM7_LUMO_Energy_ev | -1.376 |
PM7_COSMO_Area_square_ang | 393.8 |
PM7_COSMO_Volue_cubic_ang | 432.49 |
PM7_Electron_Affinity_ev | 1.376 |
PM7_Ionization_Energy_ev | 8.686 |
PM7_Energy_Gap_ev | 7.31 |
PM7_Global_Hardness_ev | 3.655 |
PM7_Global_Softness_ev | 0.27359781121751026 |
PM7_Chemical_Potential_ev | -5.031 |
PM7_Electronigativity_ev | 5.031 |
PM7_Back_Donation_Energy_ev | -0.91375 |
PM7_Electrophilicity_ev | 3.4625117647058823 |
OPENEYE_Name | ~{N}-[4-[(~{Z})-[(3-chloro-4-methyl-anilino)-sulfanyl-methylene]amino]phenyl]furan-2-carboxamide |
SMILES | c1cc(oc1)C(=O)Nc2ccc(cc2)N=C(Nc3ccc(c(c3)Cl)C)S |
Canonical_SMILES | S/C(=Nc1ccc(cc1)NC(=O)c1ccco1)/Nc1ccc(c(c1)Cl)C |
InChI | 1/C19H16ClN3O2S/c1-12-4-5-15(11-16(12)20)23-19(26)22-14-8-6-13(7-9-14)21-18(24)17-3-2-10-25-17/h2-11H,1H3,(H,21,24)(H2,22,23,26)/f/h21,23,26H |
InChI_3D | 1S/C19H16ClN3O2S/c1-12-4-5-15(11-16(12)20)23-19(26)22-14-8-6-13(7-9-14)21-18(24)17-3-2-10-25-17/h2-11H,1H3,(H,21,24)(H2,22,23,26) |
AuxInfo | 1/1/N:19,1,8,2,5,6,7,3,4,10,9,11,13,12,14,15,16,17,18,26,21,20,22,23,24,25/E:(6,7)(8,9)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s1;;d1;s2;s3d4;s6d7;s5d9;s9d11;d8;s16;;s11;s12w18;s13s17;s14s18;d17;s10s16;s18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s21;s22;s25;/rC:;9.3575,5.3727,0;5.132,2.1851,0;4.5982,3.8359,0;9.144,4.3957,0;4.1755,1.8758,0;3.6417,3.5266,0;1.0015,0,0;7.4478,4.7614,0;-.3065,.9518,0;8.6124,6.0474,0;5.3384,3.1636,0;3.4256,2.545,0;8.1929,4.0866,0;7.6538,5.7452,0;1.3133,.9518,0;2.2648,1.2595,0;7.0321,2.8011,0;8.826,7.0243,0;6.2899,3.4713,0;2.4741,2.2373,0;7.9836,3.1088,0;3.007,.5893,0;.5008,1.5426,0;6.8228,1.8232,0;6.9126,6.4164,0;-.2944,-.4041,0;9.8337,5.5251,0;5.5036,1.8506,0;4.7035,4.3247,0;9.5146,4.0601,0;4.0723,1.3866,0;3.2716,3.8628,0;1.2949,-.4049,0;6.9723,4.6068,0;-.7821,1.1061,0;9.3145,6.9175,0;8.3375,7.1311,0;8.9328,7.5128,0;2.103,2.5724,0;8.3547,2.7737,0;7.1939,1.4882,0; |
Duplicates | CHEMBL100167_p0_t0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100167_p0_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100167_p0_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100167_p0_t0.sdf |