CHEMBL100193_s0_t0 (214) |
Formula | C12H16N2S2 |
MW | 252.39 |
InChIKey | IMKRJJCKINOENQ-YAQRNVERNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 32 |
Number_Heavy_Atoms | 16 |
Number_Rings | 2 |
Number_Bonds | 33 |
Rotat_Bonds | 4 |
Unbranched_Chain | 3 |
Chiral_Centers | 1 |
ONatoms | 2 |
HB_Donor | 0 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3 |
logP | 3.1521 |
PSA | 89.35 |
MR | 75.019 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 42.58138 |
PM7_Total_Energy_ev | -2415.56613 |
PM7_Electronic_Energy_ev | -16587.38628 |
PM7_Dipole_Debye | 1.54528 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.346 |
PM7_LUMO_Energy_ev | -0.72 |
PM7_COSMO_Area_square_ang | 263.04 |
PM7_COSMO_Volue_cubic_ang | 303.15 |
PM7_Electron_Affinity_ev | 0.72 |
PM7_Ionization_Energy_ev | 8.346 |
PM7_Energy_Gap_ev | 7.626 |
PM7_Global_Hardness_ev | 3.813 |
PM7_Global_Softness_ev | 0.26226068712300027 |
PM7_Chemical_Potential_ev | -4.533 |
PM7_Electronigativity_ev | 4.533 |
PM7_Back_Donation_Energy_ev | -0.95325 |
PM7_Electrophilicity_ev | 2.6944779701022816 |
OPENEYE_Name | (2~{Z},2~{R})-~{N}-ethyl-2-(2-pyridyl)tetrahydrothiophene-2-carboximidothioic acid |
SMILES | c1ccnc(c1)C2(CCCS2)C(=NCC)S |
Canonical_SMILES | CC/N=C(/[C@@]1(CCCS1)c1ccccn1)S |
InChI | 1/C12H16N2S2/c1-2-13-11(15)12(7-5-9-16-12)10-6-3-4-8-14-10/h3-4,6,8H,2,5,7,9H2,1H3,(H,13,15)/f/h15H |
InChI_3D | 1S/C12H16N2S2/c1-2-13-11(15)12(7-5-9-16-12)10-6-3-4-8-14-10/h3-4,6,8H,2,5,7,9H2,1H3,(H,13,15)/t12-/m1/s1 |
AuxInfo | 1/1/N:11,12,1,2,7,3,8,4,9,5,6,10,14,13,16,15/F:m/rA:32cCCCCCCCCCCCCNNSSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s7;s7;s5s6s8;;s11;d4s5;w6s12;s9s10;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.7115,3.4196,0;3.3486,2.1647,0;2.4822,2.6671,0;3.1363,1.1876,0;1.735,2.0001,0;-.0481,5.954,0;.5367,5.1428,0;0,2.0104,0;1.1216,4.3317,0;2.1415,1.0815,0;-.2834,3.3187,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.5532,2.6209,0;3.8235,2.0085,0;2.1118,3.003,0;2.7772,3.0708,0;3.6334,1.1341,0;3.136,.6876,0;-.4537,5.6616,0;.3574,6.2464,0;-.3406,6.3596,0;.9423,5.4353,0;.1311,4.8504,0;-.5758,3.7243,0; |
Duplicates | CHEMBL100193_s0_t0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100193_s0_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100193_s0_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100193_s0_t0.sdf |