DB15690 (12596) |
Formula | C18H23FO2 |
MW | 290.38 |
InChIKey | KDLLNMRYZGUVMA-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 44 |
Number_Heavy_Atoms | 21 |
Number_Rings | 4 |
Number_Bonds | 47 |
Rotat_Bonds | 2 |
Unbranched_Chain | 1 |
Chiral_Centers | 6 |
ONatoms | 2 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.79 |
logP | 3.5572 |
PSA | 40.46 |
MR | 81.0778 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -138.94956 |
PM7_Total_Energy_ev | -3578.54791 |
PM7_Electronic_Energy_ev | -26998.7815 |
PM7_Dipole_Debye | 1.55641 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.958 |
PM7_LUMO_Energy_ev | 0.05 |
PM7_COSMO_Area_square_ang | 296.12 |
PM7_COSMO_Volue_cubic_ang | 354.73 |
PM7_Electron_Affinity_ev | -0.05 |
PM7_Ionization_Energy_ev | 8.958 |
PM7_Energy_Gap_ev | 9.008 |
PM7_Global_Hardness_ev | 4.504 |
PM7_Global_Softness_ev | 0.22202486678507993 |
PM7_Chemical_Potential_ev | -4.454 |
PM7_Electronigativity_ev | 4.454 |
PM7_Back_Donation_Energy_ev | -1.126 |
PM7_Electrophilicity_ev | 2.2022775310834812 |
OPENEYE_Name | (8~{R},9~{S},13~{S},14~{S},16~{R},17~{R})-16-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol |
SMILES | c1cc(cc2c1C3CCC4(C(C3CC2)CC(C4O)F)C)O |
Canonical_SMILES | F[C@@H]1C[C@@H]2[C@]([C@H]1O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O |
InChI | 1/C18H23FO2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21/h3,5,8,13-17,20-21H,2,4,6-7,9H2,1H3 |
InChI_3D | 1S/C18H23FO2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21/h3,5,8,13-17,20-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1 |
AuxInfo | 1/0/N:18,7,2,8,1,9,10,3,11,5,6,4,12,13,14,16,15,17,21,19,20/rA:44cCCCCCCCCCCCCCCCCCCOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;s7;;s9;;s4s9;s8s12;s11s13;;s11s15;s10s14s15;s17;s6;s15;s16;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s20;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;6.0915,1.5061,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;6.0928,2.5162,0;4.349,2.5184,0;5.2163,2.0206,0;-.8653,-.5013,0;4.0908,4.366,0;6.439,3.4544,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;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;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;6.0908,1.0061,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;5.5408,3.4103,0;6.585,2.428,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-.8646,-1.0013,0;4.2608,4.8362,0; |
Duplicates | DB15690 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15690.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15690.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15690.sdf |