| DB05812 (5574) |
| Formula | C24H31NO |
| MW | 349.52 |
| InChIKey | GZOSMCIZMLWJML-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 57 |
| Number_Heavy_Atoms | 26 |
| Number_Rings | 5 |
| Number_Bonds | 61 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 6 |
| ONatoms | 2 |
| HB_Donor | 1 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.64 |
| logP | 5.3986 |
| PSA | 33.12 |
| MR | 107.759 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -17.36022 |
| PM7_Total_Energy_ev | -3847.86578 |
| PM7_Electronic_Energy_ev | -35325.33452 |
| PM7_Dipole_Debye | 3.46991 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.219 |
| PM7_LUMO_Energy_ev | -0.4 |
| PM7_COSMO_Area_square_ang | 362.43 |
| PM7_COSMO_Volue_cubic_ang | 452.94 |
| PM7_Electron_Affinity_ev | 0.4 |
| PM7_Ionization_Energy_ev | 9.219 |
| PM7_Energy_Gap_ev | 8.819 |
| PM7_Global_Hardness_ev | 4.4095 |
| PM7_Global_Softness_ev | 0.22678308198208413 |
| PM7_Chemical_Potential_ev | -4.8095 |
| PM7_Electronigativity_ev | 4.8095 |
| PM7_Back_Donation_Energy_ev | -1.102375 |
| PM7_Electrophilicity_ev | 2.622892646558567 |
| OPENEYE_Name | (3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-17-(3-pyridyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1~{H}-cyclopenta[a]phenanthren-3-ol |
| SMILES | c1cc(cnc1)C2=CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C |
| Canonical_SMILES | O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2c2cccnc2)C)C1)C |
| InChI | 1/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3 |
| InChI_3D | 1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1 |
| AuxInfo | 1/0/N:24,23,1,2,7,11,6,10,14,13,16,15,3,12,4,5,9,20,18,8,17,19,22,21,25,26/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;s5d6;d7;s6;s7;s9;;;s13;s14;s10;s11s17;s13s18;s12s14;s8s15s17;s9s16s19;s21;s22;d3s4;s20;s1;s2;s3;s4;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s26;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7376,-1.0166,0;6.0952,.4919,0;1.7328,-.0038,0;6.0978,1.4918,0;2.6124,-1.5217,0;5.225,-.0108,0;6.964,1.9946,0;3.4866,2.0106,0;6.098,3.499,0;2.6106,1.5037,0;5.2236,3.0024,0;3.4842,-.0115,0;4.3549,.4918,0;4.356,1.5019,0;6.9683,2.9951,0;2.6095,.4935,0;5.2282,1.9969,0;2.6057,-.5064,0;6.0937,2.4977,0;0,2.0104,0;8.6907,2.6856,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3052,-1.2676,0;6.528,.2414,0;2.3624,-1.9547,0;3.0454,-1.7716,0;4.9036,-.3938,0;5.5464,-.3938,0;7.1351,1.5248,0;7.4566,2.0804,0;3.8093,2.3924,0;3.1657,2.394,0;6.4207,3.881,0;5.7786,3.8837,0;2.4394,1.9735,0;2.1181,1.4171,0;5.0541,3.4728,0;4.7312,2.9153,0;3.8379,-.3649,0;3.922,.7419,0;4.788,1.25,0;7.1403,3.4645,0;3.1057,-.5084,0;2.1057,-.5045,0;2.6038,-1.0064,0;5.8433,2.9305,0;6.3442,2.065,0;6.5265,2.7482,0;9.0133,3.0676,0; |
| Duplicates | DB05812 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05812.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05812.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05812.sdf |