| CHEMBL105665_s0_p7 (5876) |
| Formula | C22H30NO4 |
| MW | 372.48 |
| InChIKey | HHLFEKGPFKSEJX-SNMZNDAWNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 57 |
| Number_Heavy_Atoms | 27 |
| Number_Rings | 5 |
| Number_Bonds | 61 |
| Rotat_Bonds | 5 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 3 |
| ONatoms | 5 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 5 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.58 |
| logP | 2.9693 |
| PSA | 60.2 |
| MR | 107.904 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 98.61646 |
| PM7_Total_Energy_ev | -4463.69729 |
| PM7_Electronic_Energy_ev | -42154.16331 |
| PM7_Dipole_Debye | 11.26724 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.534 |
| PM7_LUMO_Energy_ev | -3.575 |
| PM7_COSMO_Area_square_ang | 356.85 |
| PM7_COSMO_Volue_cubic_ang | 461.05 |
| PM7_Electron_Affinity_ev | 3.575 |
| PM7_Ionization_Energy_ev | 11.534 |
| PM7_Energy_Gap_ev | 7.959 |
| PM7_Global_Hardness_ev | 3.9795 |
| PM7_Global_Softness_ev | 0.25128785023244127 |
| PM7_Chemical_Potential_ev | -7.5545 |
| PM7_Electronigativity_ev | 7.5545 |
| PM7_Back_Donation_Energy_ev | -0.994875 |
| PM7_Electrophilicity_ev | 7.170557890438498 |
| OPENEYE_Name | (1~{S},10~{R},17~{S})-17-(cyclopropylmethyl)-4-hydroxy-3,10-dimethoxy-17-azoniatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-13-one |
| SMILES | c1cc(c(c2c1CC3C4(C2(CC(=O)CC4)CC[NH+]3CC5CC5)OC)OC)O |
| Canonical_SMILES | CO[C@@]12CCC(=O)C[C@@]32CC[N@H+]([C@@H]1Cc1c3c(OC)c(cc1)O)CC1CC1 |
| InChI | 1/C22H29NO4/c1-26-20-17(25)6-5-15-11-18-22(27-2)8-7-16(24)12-21(22,19(15)20)9-10-23(18)13-14-3-4-14/h5-6,14,18,25H,3-4,7-13H2,1-2H3/p+1/fC22H30NO4/h23H/q+1 |
| InChI_3D | 1S/C22H29NO4/c1-26-20-17(25)6-5-15-11-18-22(27-2)8-7-16(24)12-21(22,19(15)20)9-10-23(18)13-14-3-4-14/h5-6,14,18,25H,3-4,7-13H2,1-2H3/p+1/t18-,21+,22+/m1/s1 |
| AuxInfo | 1/1/N:20,21,12,13,1,2,9,11,14,15,8,10,22,16,3,7,5,17,4,6,18,19,23,24,25,26,27/E:(3,4)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;s3;s7;s7;s9;;s12;;s14;s12s13;s8;s4s10s14;s11s17s18;;;s16;s15s17s22;d7;s5;s6s20;s19s21;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s25;s23;/rC:.5188,.8993,0;;1.5521,.9024,0;2.0744,.0043,0;.5222,-.8983,0;1.5633,-.8971,0;4.5147,-.3846,0;2.0743,1.7953,0;5.033,.5095,0;3.4818,-.38,0;4.5186,1.4084,0;-.5798,5.5502,0;-1.5668,5.3896,0;2.0743,1.033,0;1.5521,1.931,0;-.9339,4.6129,0;2.9436,2.2895,0;2.9694,.5112,0;3.4878,1.4053,0;1.571,-2.6291,0;4.8256,3.808,0;.5702,3.7184,0;2.0743,2.8239,0;5.012,-1.2522,0;.024,-1.7654,0;2.0672,-1.7609,0;4.3391,2.9343,0;.2681,1.3319,0;-.5,-.0008,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;3.5669,-.8727,0;3.0115,-.5497,0;4.4314,1.9007,0;4.9887,1.5787,0;-.5733,6.0501,0;-.0885,5.4571,0;-2.0033,5.1457,0;-1.7314,5.8617,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;-1.2605,4.2343,0;3.2971,2.6431,0;1.1369,-2.3811,0;2.0052,-2.8772,0;1.323,-3.0633,0;5.2624,3.5647,0;4.3887,4.0512,0;5.0688,4.2448,0;.8258,4.1482,0;.3146,3.2887,0;-.476,-1.7664,0;2.333,3.2518,0; |
| Duplicates | CHEMBL105665_s0_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105665_s0_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105665_s0_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105665_s0_p7.sdf |