CHEMBL100132_s0_t1 (139) |
Formula | C19H21N5O2S |
MW | 383.47 |
InChIKey | DDUGCXRIJMLBFH-JUBGBWGGNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 48 |
Number_Heavy_Atoms | 27 |
Number_Rings | 3 |
Number_Bonds | 50 |
Rotat_Bonds | 9 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 3 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.62 |
logP | 4.1727 |
PSA | 133.78 |
MR | 107.197 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 34.30408 |
PM7_Total_Energy_ev | -4313.79522 |
PM7_Electronic_Energy_ev | -32458.55831 |
PM7_Dipole_Debye | 1.75392 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.746 |
PM7_LUMO_Energy_ev | -1.169 |
PM7_COSMO_Area_square_ang | 417.21 |
PM7_COSMO_Volue_cubic_ang | 455.36 |
PM7_Electron_Affinity_ev | 1.169 |
PM7_Ionization_Energy_ev | 8.746 |
PM7_Energy_Gap_ev | 7.577 |
PM7_Global_Hardness_ev | 3.7885 |
PM7_Global_Softness_ev | 0.2639567110993797 |
PM7_Chemical_Potential_ev | -4.9575 |
PM7_Electronigativity_ev | 4.9575 |
PM7_Back_Donation_Energy_ev | -0.947125 |
PM7_Electrophilicity_ev | 3.24360647353834 |
OPENEYE_Name | ~{N}-[[5-[2-[[(~{E})-~{N}'-(2-phenylethyl)carbamimidoyl]amino]thiazol-4-yl]-2-furyl]methyl]acetamide |
SMILES | c1ccc(cc1)CCN=C(N)Nc2nc(cs2)c3ccc(o3)CNC(=O)C |
Canonical_SMILES | N/C(=NCCc1ccccc1)/Nc1scc(n1)c1ccc(o1)CNC(=O)C |
InChI | 1/C19H21N5O2S/c1-13(25)22-11-15-7-8-17(26-15)16-12-27-19(23-16)24-18(20)21-10-9-14-5-3-2-4-6-14/h2-8,12H,9-11H2,1H3,(H,22,25)(H3,20,21,23,24)/f/h22,24H,20H2 |
InChI_3D | 1S/C19H21N5O2S/c1-13(25)22-11-15-7-8-17(26-15)16-12-27-19(23-16)24-18(20)21-10-9-14-5-3-2-4-6-14/h2-8,12H,9-11H2,1H3,(H,22,25)(H3,20,21,23,24) |
AuxInfo | 1/1/N:16,1,2,3,4,5,7,6,17,19,18,8,14,9,12,10,11,15,13,21,24,23,20,22,25,26,27/E:(3,4)(5,6)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;d4s5;d8;d6s10;d7;;;;s14;s9;s12;s17;s10d13;s15;s13s15;s14s18;w15s19;d14;s11s12;s8s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s22;s23;/rC:7.1442,-.8123,0;7.3563,.165,0;6.1936,-1.1228,0;6.6102,.8386,0;5.4475,-.4492,0;-1.5888,-.8039,0;-1.8999,-1.7558,0;-.3065,.9519,0;5.652,.5349,0;;-.5889,-.8082,0;-1.0921,-2.3479,0;1.3131,.9519,0;-.2339,-4.8506,0;2.4738,2.2375,0;-.2371,-5.8506,0;4.9098,1.205,0;-1.0952,-3.3479,0;4.1675,1.8752,0;1.0014,0,0;1.7315,2.9076,0;2.2646,1.2597,0;-1.0984,-4.3479,0;3.4252,2.5453,0;.6337,-4.3533,0;-.2781,-1.7591,0;.5007,1.5426,0;7.5154,-1.1473,0;7.8323,.3182,0;6.0897,-1.6119,0;6.7162,1.3272,0;4.9723,-.6045,0;-1.8814,-.3985,0;-2.3759,-1.9089,0;-.7821,1.1062,0;.2629,-5.8522,0;-.737,-5.849,0;-.2386,-6.3506,0;5.2448,1.5762,0;4.5747,.8339,0;-.5952,-3.3495,0;-1.5952,-3.3463,0;4.5026,2.2463,0;3.8324,1.504,0;1.8361,3.3966,0;1.2558,2.7538,0;2.6357,.9246,0;-1.5322,-4.5965,0; |
Duplicates | CHEMBL100132_s0_t1 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100132_s0_t1.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100132_s0_t1.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100132_s0_t1.sdf |