ChEBI194982_p0 (108178) |
Formula | C11H17N3S |
MW | 223.34 |
InChIKey | KEXCZGSQJYTNRX-UHFFFAOYNA-N |
Entry_Date | 2023-11-01 |
Net_Charge | 0 |
Number_Atoms | 32 |
Number_Heavy_Atoms | 15 |
Number_Rings | 2 |
Number_Bonds | 33 |
Rotat_Bonds | 3 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 3 |
HB_Donor | 1 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 0.95 |
logP | 1.8101 |
PSA | 53.46 |
MR | 69.0447 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 37.46182 |
PM7_Total_Energy_ev | -2315.61911 |
PM7_Electronic_Energy_ev | -15331.9033 |
PM7_Dipole_Debye | 3.55644 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.332 |
PM7_LUMO_Energy_ev | 0.076 |
PM7_COSMO_Area_square_ang | 256.57 |
PM7_COSMO_Volue_cubic_ang | 278.63 |
PM7_Electron_Affinity_ev | -0.076 |
PM7_Ionization_Energy_ev | 8.332 |
PM7_Energy_Gap_ev | 8.408 |
PM7_Global_Hardness_ev | 4.204 |
PM7_Global_Softness_ev | 0.23786869647954328 |
PM7_Chemical_Potential_ev | -4.128 |
PM7_Electronigativity_ev | 4.128 |
PM7_Back_Donation_Energy_ev | -1.051 |
PM7_Electrophilicity_ev | 2.026686964795433 |
OPENEYE_Name | ~{N}-methyl-1-(2-thiomorpholino-4-pyridyl)methanamine |
SMILES | c1cnc(cc1CNC)N2CCSCC2 |
Canonical_SMILES | CNCc1ccnc(c1)N1CCSCC1 |
InChI | 1/C11H17N3S/c1-12-9-10-2-3-13-11(8-10)14-4-6-15-7-5-14/h2-3,8,12H,4-7,9H2,1H3 |
InChI_3D | 1S/C11H17N3S/c1-12-9-10-2-3-13-11(8-10)14-4-6-15-7-5-14/h2-3,8,12H,4-7,9H2,1H3 |
AuxInfo | 1/0/N:10,1,3,6,7,8,9,2,11,4,5,14,12,13,15/E:(4,5)(6,7)/rA:32nCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;;s6;s7;;s4;s3d5;s5s6s7;s10s11;s8s9;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;1.735,3.0002,0;2.5981,1.4951,0;2.6071,3.5002,0;3.4701,1.9951,0;-.866,-2.5,0;0,-1,0;0,2.0104,0;1.735,2.0001,0;0,-2,0;3.479,3.0002,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.2426,2.9139,0;1.565,3.4704,0;2.918,1.1108,0;2.2748,1.1136,0;2.286,3.8835,0;2.9281,3.8835,0;3.9631,2.0785,0;3.6388,1.5244,0;-.616,-2.933,0;-1.116,-2.067,0;-1.299,-2.75,0;.5,-1,0;-.5,-1,0;.433,-2.25,0; |
Duplicates | ChEBI194982_p0 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194982_p0.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194982_p0.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194982_p0.sdf |