CompChem-Database: details for selected entry

DB15777 (12605)

FormulaC27H37FO5
MW460.59
InChIKeyXZBJVIQXJHGUBE-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms70
Number_Heavy_Atoms33
Number_Rings4
Number_Bonds73
Rotat_Bonds6
Unbranched_Chain2
Chiral_Centers9
ONatoms5
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP3.89
logP4.2337
PSA80.67
MR124.617
ABS0.55
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-264.21408
PM7_Total_Energy_ev-5758.68577
PM7_Electronic_Energy_ev-54739.15552
PM7_Dipole_Debye5.954
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.965
PM7_LUMO_Energy_ev-0.673
PM7_COSMO_Area_square_ang455.54
PM7_COSMO_Volue_cubic_ang574.91
PM7_Electron_Affinity_ev0.673
PM7_Ionization_Energy_ev9.965
PM7_Energy_Gap_ev9.292
PM7_Global_Hardness_ev4.646
PM7_Global_Softness_ev0.2152389151958674
PM7_Chemical_Potential_ev-5.319
PM7_Electronigativity_ev5.319
PM7_Back_Donation_Energy_ev-1.1615
PM7_Electrophilicity_ev3.0447439733103745
OPENEYE_Name[2-[(6~{S},8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},16~{R},17~{S})-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 2,2-dimethylpropanoate
SMILESC1=CC2(C(=CC1=O)C(CC3C2C(CC4(C3CC(C4C(=O)COC(=O)C(C)(C)C)C)C)O)F)C
Canonical_SMILESO=C1C=C[C@]2(C(=C1)[C@@H](F)C[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1C[C@H]([C@@H]2C(=O)COC(=O)C(C)(C)C)C)C)C
InChI1/C27H37FO5/c1-14-9-17-16-11-19(28)18-10-15(29)7-8-26(18,5)23(16)20(30)12-27(17,6)22(14)21(31)13-33-24(32)25(2,3)4/h7-8,10,14,16-17,19-20,22-23,30H,9,11-13H2,1-6H3
InChI_3D1S/C27H37FO5/c1-14-9-17-16-11-19(28)18-10-15(29)7-8-26(18,5)23(16)20(30)12-27(17,6)22(14)21(31)13-33-24(32)25(2,3)4/h7-8,10,14,16-17,19-20,22-23,30H,9,11-13H2,1-6H3/t14-,16+,17+,19+,20+,22-,23-,26+,27+/m1/s1
AuxInfo1/0/N:20,23,24,25,21,22,1,3,9,2,8,10,26,16,5,13,14,4,11,17,6,12,15,7,27,18,19,33,28,31,29,30,32/E:(2,3,4)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;;;s4s8;s6;s8;s9s13;s13;s9s12;s10s15;s3s4s15;s10s12s14;s16;s18;s19;;;;s6;s7s23s24s25;d5;d6;d7;s17;s7s26;s11;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s31;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.0908,4.366,0;5.7551,6.4227,0;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;2.6037,-.4989,0;5.2187,3.0279,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;6.0928,2.5162,0;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;6.6986,4.158,0;.8686,.5076,0;5.2163,2.0206,0;5.1546,7.7031,0;7.0355,7.0232,0;6.435,8.3036,0;4.4308,5.3064,0;6.0951,7.3632,0;-.8653,-.5013,0;3.1064,4.1901,0;6.3996,5.6581,0;1.9981,4.1641,0;4.7707,6.2469,0;3.246,-1.2653,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;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;2.2824,-.882,0;5.5408,3.4103,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;6.585,2.428,0;2.1045,2.4317,0;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;4.9846,7.2329,0;5.3246,8.1733,0;4.6844,7.8731,0;7.2055,7.4935,0;6.8655,6.553,0;7.5057,6.8533,0;5.9648,8.4736,0;6.9052,8.1336,0;6.605,8.7738,0;3.9606,5.4764,0;4.901,5.1365,0;1.5057,4.2509,0;
DuplicatesDB15777
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15777.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15777.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15777.sdf