| CHEMBL107981_s0_p7 (8541) |
| Formula | C22H35N2O3 |
| MW | 375.53 |
| InChIKey | KGBHNPXZAFAXGI-ATOKOIQANA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 62 |
| Number_Heavy_Atoms | 27 |
| Number_Rings | 3 |
| Number_Bonds | 64 |
| Rotat_Bonds | 8 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 3 |
| ONatoms | 5 |
| HB_Donor | 2 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 5 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 5.01 |
| logP | 2.5766 |
| PSA | 67.66 |
| MR | 110.596 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 38.6911 |
| PM7_Total_Energy_ev | -4425.85536 |
| PM7_Electronic_Energy_ev | -42819.27523 |
| PM7_Dipole_Debye | 9.74772 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.663 |
| PM7_LUMO_Energy_ev | -3.201 |
| PM7_COSMO_Area_square_ang | 374.7 |
| PM7_COSMO_Volue_cubic_ang | 492.71 |
| PM7_Electron_Affinity_ev | 3.201 |
| PM7_Ionization_Energy_ev | 11.663 |
| PM7_Energy_Gap_ev | 8.462 |
| PM7_Global_Hardness_ev | 4.231 |
| PM7_Global_Softness_ev | 0.2363507445048452 |
| PM7_Chemical_Potential_ev | -7.432 |
| PM7_Electronigativity_ev | 7.432 |
| PM7_Back_Donation_Energy_ev | -1.05775 |
| PM7_Electrophilicity_ev | 6.5273722524225954 |
| OPENEYE_Name | [(2~{R})-3-[(~{Z})-[(4~{b}~{R},9~{a}~{R})-9~{a}-methoxy-4~{b},5,6,7,8,9-hexahydrobenzo[a]azulen-10-ylidene]amino]oxy-2-hydroxy-propyl]-~{tert}-butyl-ammonium |
| SMILES | c1ccc2c(c1)C(=NOCC(C[NH2+]C(C)(C)C)O)C3(C2CCCCC3)OC |
| Canonical_SMILES | CO[C@@]12CCCCC[C@@H]2c2c(/C/1=N/OC[C@@H](C[NH2+]C(C)(C)C)O)cccc2 |
| InChI | 1/C22H34N2O3/c1-21(2,3)23-14-16(25)15-27-24-20-18-11-8-7-10-17(18)19-12-6-5-9-13-22(19,20)26-4/h7-8,10-11,16,19,23,25H,5-6,9,12-15H2,1-4H3/p+1/fC22H35N2O3/h23H/q+1 |
| InChI_3D | 1S/C22H34N2O3/c1-21(2,3)23-14-16(25)15-27-24-20-18-11-8-7-10-17(18)19-12-6-5-9-13-22(19,20)26-4/h7-8,10-11,16,19,23,25H,5-6,9,12-15H2,1-4H3/p+1/b24-20-/t16-,19-,22-/m1/s1 |
| AuxInfo | 1/1/N:15,16,17,18,8,9,2,1,10,4,3,11,12,19,20,21,6,5,13,7,22,14,24,23,25,26,27/E:(1,2,3)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s8;s9;s10;s6s11;s7s12s13;;;;;;;s19s20;s15s16s17;w7;s19s22;s21;s14s18;s20s23;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;s25;s24;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.4781,-1.0739,0;3.0169,-4.2731,0;2.0174,-4.2432,0;3.6635,-3.5103,0;1.4175,-3.443,0;3.4703,-2.5291,0;1.6691,-2.4752,0;2.5827,-2.0685,0;.4109,4.9582,0;.3369,3.5459,0;1.8232,4.8842,0;4.8548,-.5193,0;2.4183,2.7288,0;3.7565,1.2425,0;3.0874,1.9856,0;1.08,4.2151,0;3.2213,-.4048,0;1.7491,3.4719,0;2.3443,1.3165,0;4.0286,-1.0826,0;3.0134,.5733,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;3.4607,-4.5034,0;2.8911,-4.757,0;2.114,-4.7337,0;1.5606,-4.4465,0;4.1203,-3.3069,0;3.9634,-3.9103,0;1.0942,-3.8244,0;.9738,-3.2127,0;3.5961,-2.0452,0;3.97,-2.5441,0;2.0505,-2.7985,0;.7824,5.2928,0;.0393,4.6236,0;.0763,5.3298,0;.0023,3.9175,0;.6714,3.1743,0;-.0347,3.2114,0;2.1577,4.5126,0;1.4886,5.2558,0;2.1947,5.2187,0;4.5732,-.1062,0;5.1365,-.9324,0;5.268,-.2377,0;2.7898,3.0633,0;2.0467,2.3942,0;4.0911,.8709,0;4.1281,1.577,0;3.459,2.3202,0;2.1207,3.8065,0;1.8687,1.471,0;1.3776,3.1373,0; |
| Duplicates | CHEMBL107981_s0_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107981_s0_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107981_s0_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107981_s0_p7.sdf |