CHEMBL5199693_p7 (2542683) |
Formula | C21H24N3O2 |
MW | 350.44 |
InChIKey | ZSRZHADMPSMXTQ-LJINQPGFNA-O |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 50 |
Number_Heavy_Atoms | 26 |
Number_Rings | 5 |
Number_Bonds | 54 |
Rotat_Bonds | 3 |
Unbranched_Chain | 1 |
Chiral_Centers | 2 |
ONatoms | 5 |
HB_Donor | 1 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.27 |
logP | 3.6653 |
PSA | 40.72 |
MR | 105.888 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 163.13856 |
PM7_Total_Energy_ev | -4044.24167 |
PM7_Electronic_Energy_ev | -33478.09602 |
PM7_Dipole_Debye | 11.14098 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.571 |
PM7_LUMO_Energy_ev | -4.296 |
PM7_COSMO_Area_square_ang | 369.52 |
PM7_COSMO_Volue_cubic_ang | 419.55 |
PM7_Electron_Affinity_ev | 4.296 |
PM7_Ionization_Energy_ev | 11.571 |
PM7_Energy_Gap_ev | 7.275 |
PM7_Global_Hardness_ev | 3.6375 |
PM7_Global_Softness_ev | 0.27491408934707906 |
PM7_Chemical_Potential_ev | -7.9335 |
PM7_Electronigativity_ev | 7.9335 |
PM7_Back_Donation_Energy_ev | -0.909375 |
PM7_Electrophilicity_ev | 8.651604432989691 |
OPENEYE_Name | 1-[(1~{R},3~{S})-1-[[(3~{S})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-1-ium-3-yl]benzimidazole |
SMILES | c1ccc2c(c1)ncn2C3CCC[NH+](C3)CC4COc5ccccc5O4 |
Canonical_SMILES | c1ccc2c(c1)OC[C@@H](O2)C[N@@H+]1CCC[C@@H](C1)n1cnc2c1cccc2 |
InChI | 1/C21H23N3O2/c1-2-8-19-18(7-1)22-15-24(19)16-6-5-11-23(12-16)13-17-14-25-20-9-3-4-10-21(20)26-17/h1-4,7-10,15-17H,5-6,11-14H2/p+1/fC21H24N3O2/h23H/q+1 |
InChI_3D | 1S/C21H23N3O2/c1-2-8-19-18(7-1)22-15-24(19)16-6-5-11-23(12-16)13-17-14-25-20-9-3-4-10-21(20)26-17/h1-4,7-10,15-17H,5-6,11-14H2/p+1/t16-,17-/m0/s1 |
AuxInfo | 1/1/N:1,2,3,4,14,15,5,6,7,8,16,17,21,18,9,19,20,10,11,12,13,22,24,23,25,26/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d6s10;d7;d8s12;;s14;s14;;;s15s17;s18;s20;d9s10;s9s11s19;s16s17s21;s12s18;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s24;/rC:;0,1.0058,0;9.8649,7.0825,0;8.8685,7.219,0;.868,-.4979,0;.868,1.5137,0;10.2502,6.1537,0;8.2575,6.4267,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;9.6293,5.3628,0;8.6327,5.498,0;4.0477,4.5138,0;3.2017,3.9806,0;4.9357,4.0427,0;4.1226,2.51,0;9.3956,3.6409,0;3.2346,2.9811,0;8.3991,3.7761,0;6.6884,3.4073,0;2.6938,-.3126,0;2.6938,1.3168,0;4.9777,3.0384,0;10.0138,4.4366,0;8.0208,4.707,0;-.4327,-.2506,0;-.4337,1.2545,0;10.1702,7.4785,0;8.6789,7.6817,0;.8677,-.9979,0;.868,2.0137,0;10.7456,6.0859,0;7.7621,6.4947,0;3.7858,.5022,0;3.7121,4.8844,0;4.3548,4.9084,0;2.7126,3.8767,0;3.0135,4.4439,0;5.0889,4.5187,0;5.4312,3.9755,0;4.4561,2.1375,0;3.8144,2.1164,0;9.8379,3.4076,0;9.2431,3.1647,0;2.7396,3.0512,0;8.4184,3.2764,0;6.7937,2.9185,0;6.583,3.896,0;5.1645,2.5747,0; |
Duplicates | CHEMBL5199693_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199693_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199693_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199693_p7.sdf |