CHEMBL100362 (384) |
Formula | C21H25N5O3S |
MW | 427.52 |
InChIKey | HJYJXJULAXJDRS-DBODBUCMNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 55 |
Number_Heavy_Atoms | 30 |
Number_Rings | 3 |
Number_Bonds | 57 |
Rotat_Bonds | 10 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 8 |
HB_Donor | 3 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 8 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.77 |
logP | 4.4897 |
PSA | 143.01 |
MR | 118.655 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -9.92721 |
PM7_Total_Energy_ev | -4908.464 |
PM7_Electronic_Energy_ev | -43547.2489 |
PM7_Dipole_Debye | 7.55823 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.542 |
PM7_LUMO_Energy_ev | -0.957 |
PM7_COSMO_Area_square_ang | 416.07 |
PM7_COSMO_Volue_cubic_ang | 519.19 |
PM7_Electron_Affinity_ev | 0.957 |
PM7_Ionization_Energy_ev | 8.542 |
PM7_Energy_Gap_ev | 7.585 |
PM7_Global_Hardness_ev | 3.7925 |
PM7_Global_Softness_ev | 0.26367831245880025 |
PM7_Chemical_Potential_ev | -4.7495 |
PM7_Electronigativity_ev | 4.7495 |
PM7_Back_Donation_Energy_ev | -0.948125 |
PM7_Electrophilicity_ev | 2.97399475939354 |
OPENEYE_Name | ~{N}-[[5-[2-[[(~{E})-~{N}'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]thiazol-4-yl]-3-methyl-2-furyl]methyl]acetamide |
SMILES | c1ccc(c(c1)CCN=C(N)Nc2nc(cs2)c3cc(c(o3)CNC(=O)C)C)OC |
Canonical_SMILES | COc1ccccc1CC/N=C(/Nc1scc(n1)c1cc(c(o1)CNC(=O)C)C)N |
InChI | 1/C21H25N5O3S/c1-13-10-18(29-19(13)11-24-14(2)27)16-12-30-21(25-16)26-20(22)23-9-8-15-6-4-5-7-17(15)28-3/h4-7,10,12H,8-9,11H2,1-3H3,(H,24,27)(H3,22,23,25,26)/f/h24,26H,22H2 |
InChI_3D | 1S/C21H25N5O3S/c1-13-10-18(29-19(13)11-24-14(2)27)16-12-30-21(25-16)26-20(22)23-9-8-15-6-4-5-7-17(15)28-3/h4-7,10,12H,8-9,11H2,1-3H3,(H,24,27)(H3,22,23,25,26) |
AuxInfo | 1/1/N:16,17,18,1,2,3,4,19,21,5,20,6,8,14,7,10,9,11,12,15,13,24,23,26,22,25,27,29,28,30/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;s5;d4s7;d6;d5s10;d8;;;;s8;s14;;s7;s12;s19;s10d13;w15s21;s15;s13s15;s14s20;d14;s11s12;s9s18;s6s13;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s24;s24;s25;s26;/rC:3.5257,7.1257,0;2.7874,7.8001,0;3.3165,6.1478,0;1.8301,7.4936,0;-1.5888,-.8039,0;-.3065,.9519,0;2.3591,5.8413,0;-1.8999,-1.7558,0;1.6111,6.5126,0;;-.5889,-.8082,0;-1.0921,-2.3479,0;1.3131,.9519,0;-.2339,-4.8506,0;2.4738,2.2375,0;-2.8519,-2.062,0;-.2371,-5.8506,0;-.0816,6.88,0;2.1499,4.8634,0;-1.0952,-3.3479,0;1.9407,3.8855,0;1.0014,0,0;1.7315,2.9076,0;3.4252,2.5453,0;2.2646,1.2597,0;-1.0984,-4.3479,0;.6337,-4.3533,0;-.2781,-1.7591,0;.6587,6.2077,0;.5007,1.5426,0;4.0019,7.2782,0;2.8941,8.2886,0;3.6871,5.8122,0;1.4609,7.8309,0;-1.8814,-.3985,0;-.7821,1.1062,0;-2.6988,-2.538,0;-3.005,-1.5861,0;-3.3279,-2.2151,0;.2629,-5.8522,0;-.737,-5.849,0;-.2386,-6.3506,0;.2546,7.2501,0;-.4177,6.5098,0;-.4517,7.2161,0;1.661,4.968,0;2.6389,4.7588,0;-.5952,-3.3495,0;-1.5952,-3.3463,0;1.4518,3.9901,0;2.4297,3.7809,0;3.5298,3.0342,0;3.7964,2.2102,0;2.6357,.9246,0;-1.5322,-4.5965,0; |
Duplicates | CHEMBL100362 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100362.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100362.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100362.sdf |