CompChem-Database: details for selected entry

ChEBI194982_p0 (108178)

FormulaC11H17N3S
MW223.34
InChIKeyKEXCZGSQJYTNRX-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms32
Number_Heavy_Atoms15
Number_Rings2
Number_Bonds33
Rotat_Bonds3
Unbranched_Chain3
Chiral_Centers0
ONatoms3
HB_Donor1
HB_Acceptor1
OpenEye_HB_Donors1
OpenEye_HB_Acceptors2
Lipinski_HB_Donors1
Lipinski_HB_Acceptors3
Lipinski_Violations0
XLogP30
XLogP0.95
logP1.8101
PSA53.46
MR69.0447
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol37.46182
PM7_Total_Energy_ev-2315.61911
PM7_Electronic_Energy_ev-15331.9033
PM7_Dipole_Debye3.55644
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.332
PM7_LUMO_Energy_ev0.076
PM7_COSMO_Area_square_ang256.57
PM7_COSMO_Volue_cubic_ang278.63
PM7_Electron_Affinity_ev-0.076
PM7_Ionization_Energy_ev8.332
PM7_Energy_Gap_ev8.408
PM7_Global_Hardness_ev4.204
PM7_Global_Softness_ev0.23786869647954328
PM7_Chemical_Potential_ev-4.128
PM7_Electronigativity_ev4.128
PM7_Back_Donation_Energy_ev-1.051
PM7_Electrophilicity_ev2.026686964795433
OPENEYE_Name~{N}-methyl-1-(2-thiomorpholino-4-pyridyl)methanamine
SMILESc1cnc(cc1CNC)N2CCSCC2
Canonical_SMILESCNCc1ccnc(c1)N1CCSCC1
InChI1/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_3D1S/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
AuxInfo1/0/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;
DuplicatesChEBI194982_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