| CHEMBL107207_p0_t0 (7666) |
| Formula | C29H32N2O2 |
| MW | 440.58 |
| InChIKey | MKHNANMCTRPLDO-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 65 |
| Number_Heavy_Atoms | 33 |
| Number_Rings | 7 |
| Number_Bonds | 71 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 4 |
| ONatoms | 4 |
| HB_Donor | 2 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 4 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.66 |
| logP | 5.3844 |
| PSA | 48.49 |
| MR | 136.58 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -6.48289 |
| PM7_Total_Energy_ev | -4955.9333 |
| PM7_Electronic_Energy_ev | -52192.10558 |
| PM7_Dipole_Debye | 3.49898 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -7.79 |
| PM7_LUMO_Energy_ev | 0.324 |
| PM7_COSMO_Area_square_ang | 418.25 |
| PM7_COSMO_Volue_cubic_ang | 534.51 |
| PM7_Electron_Affinity_ev | -0.324 |
| PM7_Ionization_Energy_ev | 7.79 |
| PM7_Energy_Gap_ev | 8.114 |
| PM7_Global_Hardness_ev | 4.057 |
| PM7_Global_Softness_ev | 0.24648755237860487 |
| PM7_Chemical_Potential_ev | -3.733 |
| PM7_Electronigativity_ev | 3.733 |
| PM7_Back_Donation_Energy_ev | -1.01425 |
| PM7_Electrophilicity_ev | 1.7174376386492483 |
| OPENEYE_Name | (1~{S},2~{S},13~{R},14~{R},24~{S})-26-isopropylidene-19-methoxy-24-methyl-4,24-diazaheptacyclo[12.7.3.2^{2,13}.0^{1,13}.0^{3,11}.0^{5,10}.0^{16,21}]hexacosa-3(11),5,7,9,16(21),17,19-heptaen-20-ol |
| SMILES | c1ccc2c(c1)c3c([nH]2)C4C(=C(C)C)CC5(C3)C46c7c(ccc(c7O)OC)CC5N(CC6)C |
| Canonical_SMILES | COc1ccc2c(c1O)[C@@]13CCN([C@H](C2)[C@@]23Cc3c([C@H]1C(=C(C)C)C2)[nH]c1c3cccc1)C |
| InChI | 1/C29H32N2O2/c1-16(2)19-14-28-15-20-18-7-5-6-8-21(18)30-26(20)25(19)29(28)11-12-31(3)23(28)13-17-9-10-22(33-4)27(32)24(17)29/h5-10,23,25,30,32H,11-15H2,1-4H3 |
| InChI_3D | 1S/C29H32N2O2/c1-16(2)19-14-28-15-20-18-7-5-6-8-21(18)30-26(20)25(19)29(28)11-12-31(3)23(28)13-17-9-10-22(33-4)27(32)24(17)29/h5-10,23,25,30,32H,11-15H2,1-4H3/t23-,25-,28+,29+/m1/s1 |
| AuxInfo | 1/0/N:26,27,28,29,1,2,3,5,4,6,20,21,17,19,18,16,8,7,15,9,11,12,23,10,22,14,13,25,24,30,31,32,33/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4;s7;d8;d5s7;s6;s10d12;d9;;d15;s8;s9;s15;;s20;s14s15;s17;s10s20s22;s18s19s23s24;s16;s16;;;s11s14;s21s23s28;s13;s12s29;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s32;/rC:;-.5,.866,0;1,0,0;6.9307,1.5601,0;0,1.7321,0;7.2397,2.5111,0;1.5,.866,0;5.9525,1.3522,0;2.4781,1.0739,0;5.2834,2.0953,0;1,1.7321,0;6.5706,3.2543,0;5.5924,3.0464,0;2.5827,2.0685,0;2.6872,1.8874,0;1.7361,2.1964,0;5.6435,.4011,0;3.0181,.7284,0;2.9962,.9364,0;5.2834,2.0953,0;5.9525,1.3522,0;3.4962,2.4752,0;4.6654,.1932,0;4.3052,1.8874,0;3.9962,.9364,0;1.5282,3.1746,0;.993,1.5273,0;6.8145,-.8994,0;6.2104,4.9485,0;1.6691,2.4752,0;5.6435,.4011,0;4.9233,3.7895,0;6.8796,4.2053,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;7.2652,1.1885,0;-.25,2.1651,0;7.7288,2.6151,0;6.1386,.3315,0;5.6609,-.0986,0;3.2054,.2648,0;2.594,.4635,0;3.0485,.4391,0;2.5071,.8324,0;5.0961,2.5589,0;5.7074,2.3603,0;6.2603,1.7462,0;6.394,1.1174,0;3.5485,2.9725,0;4.5108,-.2823,0;2.0173,3.2785,0;1.0392,3.0706,0;1.4243,3.6636,0;.6584,1.8989,0;.6214,1.1927,0;1.3276,1.1557,0;7.186,-.5648,0;6.4429,-1.234,0;7.149,-1.271,0;5.8389,4.6139,0;6.582,5.2831,0;5.8759,5.3201,0;1.5652,2.9643,0;4.4342,3.6856,0; |
| Duplicates | CHEMBL107207_p0_t0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107207_p0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107207_p0_t0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107207_p0_t0.sdf |