CHEMBL100244_s0_p7 (265) |
Formula | C17H25N2S |
MW | 289.46 |
InChIKey | JHWYBQOJPBQFAX-DUHYXSRHNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 45 |
Number_Heavy_Atoms | 20 |
Number_Rings | 2 |
Number_Bonds | 46 |
Rotat_Bonds | 5 |
Unbranched_Chain | 1 |
Chiral_Centers | 1 |
ONatoms | 2 |
HB_Donor | 1 |
HB_Acceptor | 0 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 0 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.09 |
logP | 2.5508 |
PSA | 35.92 |
MR | 91.5197 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 177.74946 |
PM7_Total_Energy_ev | -2967.86045 |
PM7_Electronic_Energy_ev | -24848.13605 |
PM7_Dipole_Debye | 8.62247 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.379 |
PM7_LUMO_Energy_ev | -3.813 |
PM7_COSMO_Area_square_ang | 303.39 |
PM7_COSMO_Volue_cubic_ang | 392.81 |
PM7_Electron_Affinity_ev | 3.813 |
PM7_Ionization_Energy_ev | 11.379 |
PM7_Energy_Gap_ev | 7.566 |
PM7_Global_Hardness_ev | 3.783 |
PM7_Global_Softness_ev | 0.26434047052603754 |
PM7_Chemical_Potential_ev | -7.596 |
PM7_Electronigativity_ev | 7.596 |
PM7_Back_Donation_Energy_ev | -0.94575 |
PM7_Electrophilicity_ev | 7.626118953211737 |
OPENEYE_Name | [(1~{R})-2-[2-(dimethylamino)phenyl]-1-(3-methyl-2-thienyl)ethyl]-dimethyl-ammonium |
SMILES | c1ccc(c(c1)CC(c2c(ccs2)C)[NH+](C)C)N(C)C |
Canonical_SMILES | C[NH+]([C@@H](c1sccc1C)Cc1ccccc1N(C)C)C |
InChI | 1/C17H24N2S/c1-13-10-11-20-17(13)16(19(4)5)12-14-8-6-7-9-15(14)18(2)3/h6-11,16H,12H2,1-5H3/p+1/fC17H25N2S/h19H/q+1 |
InChI_3D | 1S/C17H24N2S/c1-13-10-11-20-17(13)16(19(4)5)12-14-8-6-7-9-15(14)18(2)3/h6-11,16H,12H2,1-5H3/p+1/t16-/m1/s1 |
AuxInfo | 1/1/N:11,12,13,14,15,1,2,3,4,5,6,16,8,7,9,17,10,18,19,20/E:(2,3)(4,5)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5;d4s7;d8;s8;;;;;s7;s10s16;s9s12s13;s14s15s17;s6s10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;/rC:.3581,4.3214,0;1.024,5.0676,0;.6659,3.3699,0;2.0075,4.8601,0;;-.3065,.9518,0;1.6494,3.1625,0;1.0015,0,0;2.3252,3.9065,0;1.3133,.9518,0;2.0284,-1.417,0;3.9717,4.4443,0;3.6142,2.7495,0;3.524,.6157,0;2.8802,-.6435,0;1.9571,2.211,0;2.2648,1.2595,0;3.3037,3.7001,0;2.5725,.308,0;.5008,1.5426,0;-.1311,4.4246,0;.868,5.5426,0;.3313,2.9983,0;2.3404,5.2332,0;-.2944,-.4041,0;-.7821,1.1061,0;2.4333,-1.1236,0;1.6236,-1.7104,0;2.3218,-1.8219,0;3.5996,4.7783,0;4.3438,4.1103,0;4.3057,4.8164,0;4.0895,2.9048,0;3.1389,2.5943,0;3.7694,2.2742,0;3.3701,1.0914,0;3.6778,.1399,0;3.9997,.7695,0;3.3559,-.4897,0;2.4044,-.7973,0;3.034,-1.1192,0;2.4328,2.3648,0;1.4814,2.0571,0;2.7405,1.4133,0;2.0967,.1542,0; |
Duplicates | CHEMBL100244_s0_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100244_s0_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100244_s0_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100244_s0_p7.sdf |