CHEMBL100253_p0 (276) |
Formula | C15H17N3S2 |
MW | 303.44 |
InChIKey | QEFZFPUYHHEMQK-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 37 |
Number_Heavy_Atoms | 20 |
Number_Rings | 3 |
Number_Bonds | 39 |
Rotat_Bonds | 4 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 3 |
HB_Donor | 0 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.44 |
logP | 3.4872 |
PSA | 82.56 |
MR | 90.133 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 92.23024 |
PM7_Total_Energy_ev | -2982.43614 |
PM7_Electronic_Energy_ev | -22774.03 |
PM7_Dipole_Debye | 1.93841 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.546 |
PM7_LUMO_Energy_ev | -0.975 |
PM7_COSMO_Area_square_ang | 292.78 |
PM7_COSMO_Volue_cubic_ang | 371.75 |
PM7_Electron_Affinity_ev | 0.975 |
PM7_Ionization_Energy_ev | 8.546 |
PM7_Energy_Gap_ev | 7.571 |
PM7_Global_Hardness_ev | 3.7855 |
PM7_Global_Softness_ev | 0.2641658961828028 |
PM7_Chemical_Potential_ev | -4.7605 |
PM7_Electronigativity_ev | 4.7605 |
PM7_Back_Donation_Energy_ev | -0.946375 |
PM7_Electrophilicity_ev | 2.9933113525293886 |
OPENEYE_Name | 3-benzylsulfanyl-4-[(1~{R})-1-methyl-3,6-dihydro-2~{H}-pyridin-5-yl]-1,2,5-thiadiazole |
SMILES | c1ccc(cc1)CSc2c(nsn2)C3=CCCN(C3)C |
Canonical_SMILES | CN1CCC=C(C1)c1nsnc1SCc1ccccc1 |
InChI | 1/C15H17N3S2/c1-18-9-5-8-13(10-18)14-15(17-20-16-14)19-11-12-6-3-2-4-7-12/h2-4,6-8H,5,9-11H2,1H3 |
InChI_3D | 1S/C15H17N3S2/c1-18-9-5-8-13(10-18)14-15(17-20-16-14)19-11-12-6-3-2-4-7-12/h2-4,6-8H,5,9-11H2,1H3 |
AuxInfo | 1/0/N:14,1,2,3,11,4,5,9,13,12,15,6,10,7,8,16,17,18,20,19/E:(3,4)(6,7)/rA:37cCCCCCCCCCCCCCCCNNNSSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s7d9;s9;s10;s11;;s6;d7;d8;s12s13s14;s16s17;s8s15;s1;s2;s3;s4;s5;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;/rC:-6.6743,2.6122,0;-5.9341,3.2847,0;-6.4677,1.6338,0;-4.9777,2.9756,0;-5.5112,1.3246,0;-4.7613,1.994,0;-1.7328,-.0038,0;-2.6488,.4011,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;-3.8098,1.6864,0;-1.8372,-.9982,0;-3.3188,-.3435,0;0,2.0104,0;-2.8144,-1.2123,0;-2.8583,1.3789,0;-7.1501,2.766,0;-6.0396,3.7734,0;-6.8392,1.2992,0;-4.6076,3.3118,0;-5.408,.8354,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-3.656,2.1622,0;-3.9636,1.2107,0; |
Duplicates | CHEMBL100253_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100253_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100253_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100253_p0.sdf |