CHEMBL5199710_p7 (2542699) |
Formula | C19H23N4O2 |
MW | 339.42 |
InChIKey | PHDWBDSIYFEJLC-MKPIZVRPNA-O |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 48 |
Number_Heavy_Atoms | 25 |
Number_Rings | 4 |
Number_Bonds | 51 |
Rotat_Bonds | 4 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 6 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.99 |
logP | 3.0791 |
PSA | 55.83 |
MR | 104.972 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 168.76126 |
PM7_Total_Energy_ev | -3971.05492 |
PM7_Electronic_Energy_ev | -31640.44114 |
PM7_Dipole_Debye | 3.40301 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -12.002 |
PM7_LUMO_Energy_ev | -3.958 |
PM7_COSMO_Area_square_ang | 363.24 |
PM7_COSMO_Volue_cubic_ang | 413.62 |
PM7_Electron_Affinity_ev | 3.958 |
PM7_Ionization_Energy_ev | 12.002 |
PM7_Energy_Gap_ev | 8.044 |
PM7_Global_Hardness_ev | 4.022 |
PM7_Global_Softness_ev | 0.2486325211337643 |
PM7_Chemical_Potential_ev | -7.98 |
PM7_Electronigativity_ev | 7.98 |
PM7_Back_Donation_Energy_ev | -1.0055 |
PM7_Electrophilicity_ev | 7.916509199403282 |
OPENEYE_Name | 2-[4-[(5-methoxy-6-methyl-benzofuran-3-yl)methyl]piperazin-4-ium-1-yl]pyrazine |
SMILES | c1c2c(coc2cc(c1OC)C)C[NH+]3CCN(CC3)c4cnccn4 |
Canonical_SMILES | COc1cc2c(cc1C)occ2C[NH+]1CCN(CC1)c1cnccn1 |
InChI | 1/C19H22N4O2/c1-14-9-18-16(10-17(14)24-2)15(13-25-18)12-22-5-7-23(8-6-22)19-11-20-3-4-21-19/h3-4,9-11,13H,5-8,12H2,1-2H3/p+1/fC19H23N4O2/h22H/q+1 |
InChI_3D | 1S/C19H22N4O2/c1-14-9-18-16(10-17(14)24-2)15(13-25-18)12-22-5-7-23(8-6-22)19-11-20-3-4-21-19/h3-4,9-11,13H,5-8,12H2,1-2H3/p+1 |
AuxInfo | 1/1/N:17,18,3,4,15,16,13,14,2,1,5,19,6,8,9,7,11,10,12,20,21,23,22,25,24/E:(5,6)(7,8)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;;d1;s2;d6s7;d2s7;s1d8;s5;;;s13;s14;s8;;s9;s3d5;s4d12;s12s13s14;s15s16s19;s6s10;s11s18;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s23;/rC:3.7372,6.0654,0;4.9771,7.6494,0;;0,1.0051,0;1.7348,0,0;6.2575,5.3626,0;4.7268,5.9214,0;3.9804,7.7844,0;5.2891,5.0859,0;5.3475,6.7144,0;3.3605,6.9924,0;1.7348,1.0051,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;3.604,8.7108,0;1.0121,6.4467,0;4.9462,4.1465,0;.8674,-.4976,0;.8674,1.5126,0;2.6023,1.5026,0;4.346,2.5027,0;6.2934,6.369,0;1.6274,7.235,0;3.4288,5.6718,0;5.2853,8.0431,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;6.6512,5.0545,0;2.1099,2.4163,0;2.4323,2.9728,0;3.7854,.6135,0;3.1422,.6162,0;3.1533,3.386,0;3.7953,3.386,0;4.8303,1.5812,0;4.5061,1.0271,0;4.0672,8.8991,0;3.1407,8.5226,0;3.4157,9.174,0;1.4063,6.1391,0;.618,6.7543,0;.7045,6.0525,0;5.4158,3.9751,0;4.4765,4.318,0;4.838,2.4135,0; |
Duplicates | CHEMBL5199710_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199710_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199710_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199710_p7.sdf |