| ChEBI1188 (290) |
| Formula | C19H26O6S |
| MW | 382.47 |
| InChIKey | HKVMUVAMCRTTDB-PKSOQXRJNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 52 |
| Number_Heavy_Atoms | 26 |
| Number_Rings | 4 |
| Number_Bonds | 55 |
| Rotat_Bonds | 5 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 5 |
| ONatoms | 6 |
| HB_Donor | 2 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.08 |
| logP | 4.1746 |
| PSA | 101.44 |
| MR | 97.7166 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -244.00532 |
| PM7_Total_Energy_ev | -4633.64327 |
| PM7_Electronic_Energy_ev | -38054.27971 |
| PM7_Dipole_Debye | 3.37077 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.846 |
| PM7_LUMO_Energy_ev | -0.403 |
| PM7_COSMO_Area_square_ang | 366.18 |
| PM7_COSMO_Volue_cubic_ang | 438.71 |
| PM7_Electron_Affinity_ev | 0.403 |
| PM7_Ionization_Energy_ev | 8.846 |
| PM7_Energy_Gap_ev | 8.443 |
| PM7_Global_Hardness_ev | 4.2215 |
| PM7_Global_Softness_ev | 0.23688262465948123 |
| PM7_Chemical_Potential_ev | -4.6245 |
| PM7_Electronigativity_ev | 4.6245 |
| PM7_Back_Donation_Energy_ev | -1.055375 |
| PM7_Electrophilicity_ev | 2.532985935094161 |
| OPENEYE_Name | [(8~{R},9~{S},13~{S},14~{S},17~{S})-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate |
| SMILES | c1c2c(cc(c1OS(=O)(=O)O)OC)C3CCC4(C(C3CC2)CCC4O)C |
| Canonical_SMILES | COc1cc2c(cc1OS(=O)(=O)O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C |
| InChI | 1/C19H26O6S/c1-19-8-7-12-13(15(19)5-6-18(19)20)4-3-11-9-17(25-26(21,22)23)16(24-2)10-14(11)12/h9-10,12-13,15,18,20H,3-8H2,1-2H3,(H,21,22,23)/f/h21H |
| InChI_3D | 1S/C19H26O6S/c1-19-8-7-12-13(15(19)5-6-18(19)20)4-3-11-9-17(25-26(21,22)23)16(24-2)10-14(11)12/h9-10,12-13,15,18,20H,3-8H2,1-2H3,(H,21,22,23)/t12-,13+,15-,18-,19-/m0/s1 |
| AuxInfo | 1/1/N:18,19,7,8,10,11,9,12,1,2,3,13,14,4,15,5,6,16,17,22,20,21,23,24,25,26/E:(21,22,23)/F:18,19,7,8,10,11,9,12,1,2,3,13,14,4,15,5,6,16,17,22,23,20,21,24,25,26/E:(22,23)/CRV:26.6/rA:52cCCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;s3;s7;;;s10;s9;s4s9;s8s13;s10s14;s11;s12s15s16;s17;;;;s16;;s5s19;s6;d20d21s23s25;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s22;s23;/rC:.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-.8704,2.5031,0;-.5128,-1.8758,0;-2.5128,-1.8787,0;6.3461,4.3663,0;-1.5113,-2.8772,0;-.8675,1.5031,0;-1.5143,-.8772,0;-1.5128,-1.8772,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;4.8965,3.4102,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;6.176,4.8365,0;-1.078,-3.1266,0; |
| Duplicates | ChEBI1188 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1188.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1188.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1188.sdf |