CHEMBL100406_s0_p7 (430) |
Formula | C17H23N2O |
MW | 271.38 |
InChIKey | WQWPUTDMTVRSDR-VFOJGGBZNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 43 |
Number_Heavy_Atoms | 20 |
Number_Rings | 2 |
Number_Bonds | 44 |
Rotat_Bonds | 5 |
Unbranched_Chain | 3 |
Chiral_Centers | 1 |
ONatoms | 3 |
HB_Donor | 1 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3 |
logP | 2.4573 |
PSA | 24.75 |
MR | 86.3957 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 173.19619 |
PM7_Total_Energy_ev | -3058.61402 |
PM7_Electronic_Energy_ev | -23063.88593 |
PM7_Dipole_Debye | 10.17558 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -12.16 |
PM7_LUMO_Energy_ev | -3.516 |
PM7_COSMO_Area_square_ang | 318.12 |
PM7_COSMO_Volue_cubic_ang | 359.35 |
PM7_Electron_Affinity_ev | 3.516 |
PM7_Ionization_Energy_ev | 12.16 |
PM7_Energy_Gap_ev | 8.644 |
PM7_Global_Hardness_ev | 4.322 |
PM7_Global_Softness_ev | 0.23137436372049977 |
PM7_Chemical_Potential_ev | -7.838 |
PM7_Electronigativity_ev | 7.838 |
PM7_Back_Donation_Energy_ev | -1.0805 |
PM7_Electrophilicity_ev | 7.107154558074965 |
OPENEYE_Name | ~{N}-methyl-~{N}-[(1~{R})-1-phenyl-4-pyrrolidin-1-ium-1-yl-but-2-ynyl]acetamide |
SMILES | C(#CC(c1ccccc1)N(C(=O)C)C)C[NH+]2CCCC2 |
Canonical_SMILES | CN([C@H](c1ccccc1)C#CC[NH+]1CCCC1)C(=O)C |
InChI | 1/C17H22N2O/c1-15(20)18(2)17(16-9-4-3-5-10-16)11-8-14-19-12-6-7-13-19/h3-5,9-10,17H,6-7,12-14H2,1-2H3/p+1/fC17H23N2O/h19H/q+1 |
InChI_3D | 1S/C17H22N2O/c1-15(20)18(2)17(16-9-4-3-5-10-16)11-8-14-19-12-6-7-13-19/h3-5,9-10,17H,6-7,12-14H2,1-2H3/p+1/t17-/m0/s1 |
AuxInfo | 1/1/N:14,15,3,4,5,10,11,1,6,7,2,12,13,16,9,8,17,19,18,20/E:(4,5)(6,7)(9,10)(12,13)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;s10;s10;s11;s9;;s1;s2s8;s12s13s16;s9s15s17;d9;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;/rC:-1.3437,3.5823,0;-2.0145,4.3239,0;-4.918,3.0464,0;-3.9671,2.7367,0;-5.1309,4.0236,0;-3.2216,3.4109,0;-4.3853,4.6978,0;-3.4269,4.3949,0;-2.1536,6.7141,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.4119,7.3848,0;-.9918,5.4294,0;-.673,2.8406,0;-2.6852,5.0656,0;.5008,1.5426,0;-1.9435,5.7364,0;-3.1053,7.021,0;-5.2889,2.7111,0;-3.8628,2.2477,0;-5.607,4.1763,0;-2.7462,3.2561,0;-4.4918,5.1863,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-1.7472,7.7557,0;-1.0765,7.014,0;-1.041,7.7202,0;-.8383,5.9053,0;-1.1453,4.9536,0;-.5159,5.2759,0;-.3021,3.1759,0;-1.0438,2.5052,0;-3.0206,5.4365,0;.835,1.9145,0; |
Duplicates | CHEMBL100406_s0_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100406_s0_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100406_s0_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100406_s0_p7.sdf |