DB00547_t1 (586) |
Formula | C22H29FO4 |
MW | 376.47 |
InChIKey | ZUYLVQXBNRGZEB-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 56 |
Number_Heavy_Atoms | 27 |
Number_Rings | 4 |
Number_Bonds | 59 |
Rotat_Bonds | 4 |
Unbranched_Chain | 2 |
Chiral_Centers | 9 |
ONatoms | 4 |
HB_Donor | 2 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.95 |
logP | 2.7792 |
PSA | 74.6 |
MR | 100.757 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -201.79341 |
PM7_Total_Energy_ev | -4740.4131 |
PM7_Electronic_Energy_ev | -42231.24648 |
PM7_Dipole_Debye | 5.02081 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.795 |
PM7_LUMO_Energy_ev | -0.465 |
PM7_COSMO_Area_square_ang | 349.23 |
PM7_COSMO_Volue_cubic_ang | 455.3 |
PM7_Electron_Affinity_ev | 0.465 |
PM7_Ionization_Energy_ev | 9.795 |
PM7_Energy_Gap_ev | 9.33 |
PM7_Global_Hardness_ev | 4.665 |
PM7_Global_Softness_ev | 0.21436227224008575 |
PM7_Chemical_Potential_ev | -5.13 |
PM7_Electronigativity_ev | 5.13 |
PM7_Back_Donation_Energy_ev | -1.16625 |
PM7_Electrophilicity_ev | 2.820675241157556 |
OPENEYE_Name | (2~{S})-2-[(8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{R},17~{S})-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6~{H}-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-acetaldehyde |
SMILES | C1=CC2(C(=CC1=O)CCC3C2(C(CC4(C3CC(C4C(C=O)O)C)C)O)F)C |
Canonical_SMILES | O=C[C@H]([C@H]1[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)O |
InChI | 1/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,11-12,15-19,26-27H,4-5,8,10H2,1-3H3 |
InChI_3D | 1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,11-12,15-19,26-27H,4-5,8,10H2,1-3H3/t12-,15+,16+,17-,18+,19-,20+,21+,22+/m1/s1 |
AuxInfo | 1/0/N:19,21,20,7,8,1,3,9,2,10,22,14,4,5,12,13,6,15,11,17,16,18,27,26,23,24,25/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;s4;s7;;;s6;s8;s9s12;s9s11;s10;s3s4;s10s11s13;s12s15s16;s14;s16;s17;s6;d5;s6;s15;d22;s18;s1;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s24;s25;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.0908,4.366,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;5.2187,3.0279,0;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;4.349,2.5184,0;2.6012,1.5123,0;6.6986,4.158,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;-.8653,-.5013,0;4.8555,5.0105,0;1.6123,2.3437,0;2.4619,4.9548,0;2.6042,.5123,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.7085,4.0437,0;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;5.5408,3.4103,0;3.4764,1.5071,0;4.4764,1.0252,0;6.585,2.428,0;2.4257,2.9894,0;6.2295,4.3311,0;7.1677,3.9849,0;6.8717,4.6271,0;.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;3.6163,5.6008,0;4.7675,5.5027,0;1.29,2.726,0; |
Duplicates | DB00547_t1 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00547_t1.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00547_t1.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00547_t1.sdf |