CHEMBL100244_s0_p0 (264) |
Formula | C17H24N2S |
MW | 288.45 |
InChIKey | JHWYBQOJPBQFAX-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 44 |
Number_Heavy_Atoms | 20 |
Number_Rings | 2 |
Number_Bonds | 45 |
Rotat_Bonds | 5 |
Unbranched_Chain | 1 |
Chiral_Centers | 1 |
ONatoms | 2 |
HB_Donor | 0 |
HB_Acceptor | 0 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.09 |
logP | 3.9679 |
PSA | 34.72 |
MR | 90.262 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 46.65008 |
PM7_Total_Energy_ev | -2960.22961 |
PM7_Electronic_Energy_ev | -24432.92269 |
PM7_Dipole_Debye | 3.6734 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.342 |
PM7_LUMO_Energy_ev | 0.095 |
PM7_COSMO_Area_square_ang | 302.11 |
PM7_COSMO_Volue_cubic_ang | 389.73 |
PM7_Electron_Affinity_ev | -0.095 |
PM7_Ionization_Energy_ev | 8.342 |
PM7_Energy_Gap_ev | 8.437 |
PM7_Global_Hardness_ev | 4.2185 |
PM7_Global_Softness_ev | 0.23705108450871162 |
PM7_Chemical_Potential_ev | -4.1235 |
PM7_Electronigativity_ev | 4.1235 |
PM7_Back_Donation_Energy_ev | -1.054625 |
PM7_Electrophilicity_ev | 2.0153196930188457 |
OPENEYE_Name | 2-[(2~{R})-2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-~{N},~{N}-dimethyl-aniline |
SMILES | c1ccc(c(c1)CC(c2c(ccs2)C)N(C)C)N(C)C |
Canonical_SMILES | CN([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 |
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/t16-/m1/s1 |
AuxInfo | 1/0/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)/rA:44cCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.3267,3.1661,0;6.0729,2.5003,0;4.3752,2.8584,0;5.8654,1.5168,0;;-.3065,.9518,0;4.1678,1.8749,0;1.0015,0,0;4.9118,1.199,0;1.3133,.9518,0;1.5883,-.8097,0;5.4496,-.4474,0;3.7548,-.0899,0;2.6273,2.9532,0;.9793,2.4203,0;3.2163,1.5672,0;2.2648,1.2595,0;4.7054,.2206,0;1.9571,2.211,0;.5008,1.5426,0;5.4299,3.6554,0;6.5479,2.6562,0;4.0036,3.1929,0;6.2385,1.1839,0;-.2944,-.4041,0;-.7821,1.1061,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;5.7836,-.0753,0;5.1156,-.8195,0;5.8217,-.7814,0;3.9101,-.5652,0;3.5996,.3854,0;3.2795,-.2452,0;2.9984,2.6181,0;2.2562,3.2883,0;2.9624,3.3243,0;.8746,1.9313,0;1.0839,2.9092,0;.4903,2.5249,0;3.3701,1.0914,0;3.0624,2.0429,0;2.4186,.7837,0; |
Duplicates | CHEMBL100244_s0_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100244_s0_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100244_s0_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100244_s0_p0.sdf |