CompChem-Database: details for selected entry

DB00443_t1 (453)

FormulaC22H29FO5
MW392.47
InChIKeyZOFZPCZQLNBZMH-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms57
Number_Heavy_Atoms28
Number_Rings4
Number_Bonds60
Rotat_Bonds5
Unbranched_Chain2
Chiral_Centers9
ONatoms5
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP1.29
logP1.8941
PSA94.83
MR101.956
ABS0.55
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-243.33134
PM7_Total_Energy_ev-5035.68387
PM7_Electronic_Energy_ev-45548.72328
PM7_Dipole_Debye4.85494
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.83
PM7_LUMO_Energy_ev-0.504
PM7_COSMO_Area_square_ang349.04
PM7_COSMO_Volue_cubic_ang462.52
PM7_Electron_Affinity_ev0.504
PM7_Ionization_Energy_ev9.83
PM7_Energy_Gap_ev9.326
PM7_Global_Hardness_ev4.663
PM7_Global_Softness_ev0.2144542140253056
PM7_Chemical_Potential_ev-5.167
PM7_Electronigativity_ev5.167
PM7_Back_Donation_Energy_ev-1.16575
PM7_Electrophilicity_ev2.8627374008149262
OPENEYE_Name(2~{S})-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-hydroxy-acetaldehyde
SMILESC1=CC2(C(=CC1=O)CCC3C2(C(CC4(C3CC(C4(C(C=O)O)O)C)C)O)F)C
Canonical_SMILESO=C[C@H]([C@@]1(O)[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
InChI1/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,11-12,15-18,26-28H,4-5,8,10H2,1-3H3
InChI_3D1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,11-12,15-18,26-28H,4-5,8,10H2,1-3H3/t12-,15-,16-,17-,18+,19-,20-,21-,22-/m0/s1
AuxInfo1/0/N:19,20,21,7,8,1,3,9,2,10,22,13,4,5,11,12,14,6,15,17,18,16,28,27,23,25,24,26/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;s4;s7;;;s8;s9s11;s9;s10;s3s4;s6s13;s10s12s16;s11s14s15;s13;s15;s17;s6;d5;s6;s14;s16;d22;s18;s1;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s24;s25;s26;/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;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;3.4464,5.1306,0;-.8653,-.5013,0;4.8555,5.0105,0;1.6123,2.3437,0;6.3461,4.3663,0;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;3.4764,1.5071,0;4.4764,1.0252,0;6.2659,2.9853,0;2.4257,2.9894,0;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;3.6163,5.6008,0;4.7675,5.5027,0;1.29,2.726,0;6.8384,4.2786,0;
DuplicatesDB00443_t1;DB01234_t1
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00443_t1.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00443_t1.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00443_t1.sdf