| ChEBI5960_p0 (2586) |
| Formula | C23H39NO |
| MW | 345.57 |
| InChIKey | UJGXCOFZMJCRLN-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 64 |
| Number_Heavy_Atoms | 25 |
| Number_Rings | 4 |
| Number_Bonds | 67 |
| Rotat_Bonds | 3 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 8 |
| ONatoms | 2 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.56 |
| logP | 4.8764 |
| PSA | 23.47 |
| MR | 107.283 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -81.35506 |
| PM7_Total_Energy_ev | -3834.14253 |
| PM7_Electronic_Energy_ev | -37136.15228 |
| PM7_Dipole_Debye | 3.52859 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.493 |
| PM7_LUMO_Energy_ev | 1.28 |
| PM7_COSMO_Area_square_ang | 372.11 |
| PM7_COSMO_Volue_cubic_ang | 477.15 |
| PM7_Electron_Affinity_ev | -1.28 |
| PM7_Ionization_Energy_ev | 8.493 |
| PM7_Energy_Gap_ev | 9.773 |
| PM7_Global_Hardness_ev | 4.8865 |
| PM7_Global_Softness_ev | 0.20464545175483476 |
| PM7_Chemical_Potential_ev | -3.6065 |
| PM7_Electronigativity_ev | 3.6065 |
| PM7_Back_Donation_Energy_ev | -1.221625 |
| PM7_Electrophilicity_ev | 1.3308955540775607 |
| OPENEYE_Name | (3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-17-[(1~{S})-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol |
| SMILES | C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)N(C)C)C)C)O |
| Canonical_SMILES | O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](N(C)C)C)C)C1)C |
| InChI | 1/C23H39NO/c1-15(24(4)5)19-8-9-20-18-7-6-16-14-17(25)10-12-22(16,2)21(18)11-13-23(19,20)3/h6,15,17-21,25H,7-14H2,1-5H3 |
| InChI_3D | 1S/C23H39NO/c1-15(24(4)5)19-8-9-20-18-7-6-16-14-17(25)10-12-22(16,2)21(18)11-13-23(19,20)3/h6,15,17-21,25H,7-14H2,1-5H3/t15-,17-,18-,19+,20-,21-,22-,23+/m0/s1 |
| AuxInfo | 1/0/N:20,18,19,21,22,1,3,7,5,8,6,9,10,4,23,2,15,11,14,13,12,16,17,24,25/E:(4,5)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s8;s6;s3;s6s11;s5s11;s7;s4s8;s2s9s12;s10s13s14;s16;s17;;;;s14s20;s21s22s23;s15;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s25;/rC:2.6037,-.4989,0;1.7371,0,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.7959,4.6705,0;4.6796,5.9949,0;4.0908,4.366,0;4.8555,5.0105,0;-.5953,-1.6456,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.6259,4.2003,0;5.9659,5.1408,0;6.2661,4.5006,0;5.1718,6.0828,0;4.1874,5.907,0;4.5917,6.4871,0;3.7085,4.0437,0;-1.0876,-1.7334,0; |
| Duplicates | ChEBI5960_p0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5960_p0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5960_p0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5960_p0.sdf |