| ChEBI3078_m3 (1004) |
| Formula | C22H28FO8P |
| MW | 470.43 |
| InChIKey | VQODGRNSFPNSQE-ORYWBVAUNA-L |
| Entry_Date | 2023-11-01 |
| Net_Charge | -2 |
| Number_Atoms | 62 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 4 |
| Number_Bonds | 65 |
| Rotat_Bonds | 8 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 8 |
| ONatoms | 8 |
| HB_Donor | 4 |
| HB_Acceptor | 7 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 7 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 8 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -1.02 |
| logP | 2.0127 |
| PSA | 151.17 |
| MR | 112.867 |
| ABS | 0.56 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -443.66397 |
| PM7_Total_Energy_ev | -6087.0825 |
| PM7_Electronic_Energy_ev | -55994.12776 |
| PM7_Dipole_Debye | 28.90753 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -0.96 |
| PM7_LUMO_Energy_ev | 3.201 |
| PM7_COSMO_Area_square_ang | 380.41 |
| PM7_COSMO_Volue_cubic_ang | 511.64 |
| PM7_Electron_Affinity_ev | -3.201 |
| PM7_Ionization_Energy_ev | 0.96 |
| PM7_Energy_Gap_ev | 4.161 |
| PM7_Global_Hardness_ev | 2.0805 |
| PM7_Global_Softness_ev | 0.4806536890170632 |
| PM7_Chemical_Potential_ev | 1.1205 |
| PM7_Electronigativity_ev | -1.1205 |
| PM7_Back_Donation_Energy_ev | -0.520125 |
| PM7_Electrophilicity_ev | 0.3017352198990627 |
| OPENEYE_Name | [2-[(8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{S},17~{R})-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] phosphate |
| SMILES | C1=CC2(C(=CC1=O)CCC3C2(C(CC4(C3CC(C4(C(=O)COP(=O)([O-])[O-])O)C)C)O)F)C |
| Canonical_SMILES | O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@@H]([C@]2(O)C(=O)COP(=O)(O)O)C)C)C |
| InChI | 1/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/p-2/fC22H28FO8P/q-2 |
| InChI_3D | 1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 |
| AuxInfo | 1/1/N:19,20,21,7,8,1,3,9,2,10,22,13,4,5,11,12,14,6,15,17,18,16,31,25,28,26,29,23,24,27,30,32/E:(28,29,30)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOFPHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;s4;s7;;;s8;s9s11;s9;s10;s3s4;s6s13;s10s12s16;s11s14s15;s13;s15;s17;s6;;;d5;d6;;s14;s16;s22;s18;s23s24d27s30;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s28;s29;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;6.3461,4.3663,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;2.6012,1.5123,0;7.8153,2.2074,0;.8686,.5076,0;5.2163,2.0206,0;6.0059,5.3067,0;4.9852,8.1277,0;6.2658,7.5276,0;-.8653,-.5013,0;7.3306,4.1908,0;4.3851,6.8471,0;1.9981,4.1641,0;4.0908,4.366,0;5.6657,6.247,0;2.6042,.5123,0;5.3254,7.1874,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;6.2659,2.9853,0;2.1045,2.4317,0;7.9036,2.6995,0;8.3075,2.1191,0;7.7271,1.7152,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;5.5357,5.1366,0;6.4761,5.4768,0;1.5057,4.2509,0;4.2608,4.8362,0; |
| Duplicates | ChEBI3078_m3;ChEBI4462_m1;ChEBI68604;ChEBI68638 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3078_m3.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3078_m3.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3078_m3.sdf |