CHEMBL5199654_m1 (2542641) |
Formula | C21H25N2O3 |
MW | 353.44 |
InChIKey | GDPIECWQJJJDSW-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 51 |
Number_Heavy_Atoms | 26 |
Number_Rings | 3 |
Number_Bonds | 53 |
Rotat_Bonds | 7 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 0 |
HB_Acceptor | 0 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 0 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.95 |
logP | 4.0015 |
PSA | 37.55 |
MR | 102.769 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 81.10063 |
PM7_Total_Energy_ev | -4167.96707 |
PM7_Electronic_Energy_ev | -34545.87055 |
PM7_Dipole_Debye | 3.26316 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.737 |
PM7_LUMO_Energy_ev | -3.373 |
PM7_COSMO_Area_square_ang | 380.47 |
PM7_COSMO_Volue_cubic_ang | 443.86 |
PM7_Electron_Affinity_ev | 3.373 |
PM7_Ionization_Energy_ev | 11.737 |
PM7_Energy_Gap_ev | 8.364 |
PM7_Global_Hardness_ev | 4.182 |
PM7_Global_Softness_ev | 0.2391200382592061 |
PM7_Chemical_Potential_ev | -7.555 |
PM7_Electronigativity_ev | 7.555 |
PM7_Back_Donation_Energy_ev | -1.0455 |
PM7_Electrophilicity_ev | 6.824249760879962 |
OPENEYE_Name | 1-benzyl-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]imidazol-3-ium |
SMILES | c1ccc(cc1)Cn2cc[n+](c2C)Cc3c(cc(cc3OC)OC)OC |
Canonical_SMILES | COc1cc(OC)cc(c1Cn1ccn(c1C)Cc1ccccc1)OC |
InChI | 1/C21H25N2O3/c1-16-22(14-17-8-6-5-7-9-17)10-11-23(16)15-19-20(25-3)12-18(24-2)13-21(19)26-4/h5-13H,14-15H2,1-4H3/q+1 |
InChI_3D | 1S/C21H25N2O3/c1-16-22(14-17-8-6-5-7-9-17)10-11-23(16)15-19-20(25-3)12-18(24-2)13-21(19)26-4/h5-13H,14-15H2,1-4H3 |
AuxInfo | 1/0/N:16,17,18,19,1,2,3,4,5,8,9,6,7,20,21,15,10,12,11,13,14,22,23,24,25,26/E:(3,4)(6,7)(8,9)(12,13)(20,21)(25,26)/CRV:23+1/rA:51nCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d8;d4s5;;d6s7;s6d11;d7s11;;s15;;;;s10;s11;s8s15s20;s9d15s21;s12s17;s13s18;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:3.3549,-3.2472,0;2.3606,-3.3535,0;3.7654,-2.3353,0;1.7707,-2.5396,0;3.1755,-1.5214,0;-.3767,5.0413,0;1.3584,5.049,0;;-.3065,.9519,0;2.1751,-1.6194,0;.4976,3.5426,0;.4856,5.5477,0;-.3751,4.0413,0;1.3688,4.0439,0;1.3131,.9519,0;2.2646,1.2597,0;-.3893,7.0426,0;-2.1072,4.036,0;3.1009,4.0517,0;1.5883,-.8097,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;.4797,6.5477,0;-1.2396,3.5387,0;2.2371,3.5478,0;3.6484,-3.652,0;2.1573,-3.8103,0;4.2628,-2.2843,0;1.2735,-2.5927,0;3.3807,-1.0654,0;-.8108,5.2894,0;1.7895,5.3022,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-.6367,6.6081,0;-.1418,7.477,0;-.8238,7.29,0;-1.8585,4.4698,0;-2.3559,3.6023,0;-2.5409,4.2847,0;2.8489,4.4836,0;3.5328,4.3036,0;3.3528,3.6198,0;1.1834,-1.1031,0;1.9931,-.5163,0;.9992,2.5434,0;-.0008,2.5418,0; |
Duplicates | CHEMBL5199654_m1;CHEMBL5222571 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199654_m1.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199654_m1.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199654_m1.sdf |