CHEMBL100162_p7 (176) |
Formula | C26H27N2OS2 |
MW | 447.63 |
InChIKey | ADUPCOZSFKRFSY-RQZKZQFCNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 58 |
Number_Heavy_Atoms | 31 |
Number_Rings | 4 |
Number_Bonds | 61 |
Rotat_Bonds | 10 |
Unbranched_Chain | 5 |
Chiral_Centers | 0 |
ONatoms | 3 |
HB_Donor | 1 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 6.4 |
logP | 5.4237 |
PSA | 90.46 |
MR | 135.629 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 168.7753 |
PM7_Total_Energy_ev | -4572.89931 |
PM7_Electronic_Energy_ev | -44339.67339 |
PM7_Dipole_Debye | 7.90339 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -10.717 |
PM7_LUMO_Energy_ev | -3.587 |
PM7_COSMO_Area_square_ang | 404.71 |
PM7_COSMO_Volue_cubic_ang | 538.71 |
PM7_Electron_Affinity_ev | 3.587 |
PM7_Ionization_Energy_ev | 10.717 |
PM7_Energy_Gap_ev | 7.13 |
PM7_Global_Hardness_ev | 3.565 |
PM7_Global_Softness_ev | 0.2805049088359046 |
PM7_Chemical_Potential_ev | -7.152 |
PM7_Electronigativity_ev | 7.152 |
PM7_Back_Donation_Energy_ev | -0.89125 |
PM7_Electrophilicity_ev | 7.174067882187939 |
OPENEYE_Name | 3-[~{N}-(benzothiophene-2-carbonyl)-2-benzylsulfanyl-anilino]propyl-methyl-ammonium |
SMILES | c1ccc(cc1)CSc2ccccc2N(C(=O)c3cc4ccccc4s3)CCC[NH2+]C |
Canonical_SMILES | C[NH2+]CCCN(c1ccccc1SCc1ccccc1)C(=O)c1cc2c(s1)cccc2 |
InChI | 1/C26H26N2OS2/c1-27-16-9-17-28(26(29)25-18-21-12-5-7-14-23(21)31-25)22-13-6-8-15-24(22)30-19-20-10-3-2-4-11-20/h2-8,10-15,18,27H,9,16-17,19H2,1H3/p+1/fC26H27N2OS2/h27H/q+1 |
InChI_3D | 1S/C26H26N2OS2/c1-27-16-9-17-28(26(29)25-18-21-12-5-7-14-23(21)31-25)22-13-6-8-15-24(22)30-19-20-10-3-2-4-11-20/h2-8,10-15,18,27H,9,16-17,19H2,1H3/p+1 |
AuxInfo | 1/1/N:22,1,3,4,2,5,6,7,24,9,10,8,11,12,13,25,26,14,23,16,15,17,18,19,20,21,27,28,29,31,30/E:(3,4)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;d5;s2;s3;d4;s5;s6;s7;;d8s14;d9s10;d11;d12s15;d13s17;d14;s20;;s16;;s24;s24;s22s25;s17s21s26;d21;s18s20;s19s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:7.8034,6.5752,0;;6.8034,6.581,0;8.3035,5.7092,0;7.2859,.4965,0;0,1.0058,0;7.7909,1.3596,0;.868,-.4978,0;6.2983,5.7119,0;7.7984,4.8401,0;6.2858,.4965,0;.868,1.5138,0;7.2908,2.2316,0;2.6938,-.3125,0;1.736,-.0012,0;6.7932,4.8371,0;5.7857,1.3685,0;1.736,1.0058,0;6.2857,2.2405,0;3.2858,.5023,0;4.2858,.5024,0;2.2855,5.6984,0;6.2907,3.9725,0;3.7856,3.1004,0;3.2856,3.9664,0;4.2857,2.2344,0;2.7855,4.8324,0;4.7857,1.3684,0;4.7858,-.3636,0;2.6938,1.3169,0;5.7882,3.1079,0;8.0547,7.0075,0;-.4327,-.2506,0;6.5553,7.0151,0;8.8035,5.7084,0;7.5346,.0628,0;-.4337,1.2545,0;8.2909,1.3575,0;.8677,-.9978,0;5.7983,5.7149,0;8.0484,4.4071,0;6.0352,.0638,0;.868,2.0138,0;7.5433,2.6632,0;2.8483,-.788,0;2.7185,5.9484,0;1.8525,5.4484,0;2.0355,6.1314,0;5.8584,4.2238,0;6.723,3.7212,0;4.2186,3.3504,0;3.3527,2.8504,0;2.8526,3.7164,0;3.7186,4.2164,0;4.7187,2.4844,0;3.8527,1.9844,0;3.2185,5.0824,0;2.3526,4.5824,0; |
Duplicates | CHEMBL100162_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100162_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100162_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100162_p7.sdf |