ChEBI2295 (531) |
Formula | C19H28O3 |
MW | 304.43 |
InChIKey | RNCGWYKXAJCOLD-UHFFFAOYNA-N |
Entry_Date | 2023-11-01 |
Net_Charge | 0 |
Number_Atoms | 50 |
Number_Heavy_Atoms | 22 |
Number_Rings | 4 |
Number_Bonds | 53 |
Rotat_Bonds | 2 |
Unbranched_Chain | 1 |
Chiral_Centers | 7 |
ONatoms | 3 |
HB_Donor | 2 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.89 |
logP | 2.85 |
PSA | 57.53 |
MR | 86.5206 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -147.80083 |
PM7_Total_Energy_ev | -3598.58386 |
PM7_Electronic_Energy_ev | -30643.00025 |
PM7_Dipole_Debye | 4.39904 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.796 |
PM7_LUMO_Energy_ev | -0.048 |
PM7_COSMO_Area_square_ang | 308 |
PM7_COSMO_Volue_cubic_ang | 389.11 |
PM7_Electron_Affinity_ev | 0.048 |
PM7_Ionization_Energy_ev | 9.796 |
PM7_Energy_Gap_ev | 9.748 |
PM7_Global_Hardness_ev | 4.874 |
PM7_Global_Softness_ev | 0.2051702913418137 |
PM7_Chemical_Potential_ev | -4.922 |
PM7_Electronigativity_ev | 4.922 |
PM7_Back_Donation_Energy_ev | -1.2185 |
PM7_Electrophilicity_ev | 2.485236356175626 |
OPENEYE_Name | (7~{R},8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-7,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
SMILES | C1=C2CC(C3C(C2(CCC1=O)C)CCC4(C3CCC4O)C)O |
Canonical_SMILES | O=C1CC[C@]2(C(=C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)O)C |
InChI | 1/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h9,13-17,21-22H,3-8,10H2,1-2H3 |
InChI_3D | 1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15+,16-,17-,18-,19-/m0/s1 |
AuxInfo | 1/0/N:18,19,7,9,5,8,6,10,1,4,2,3,12,11,14,15,13,16,17,20,21,22/rA:50cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s5;;;s7;s8;s8;s7;s11s12;s4s13;s9;s2s6s11;s10s12s15;s16;s17;d3;s14;s15;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s21;s22;/rC:.8679,-.4977,0;1.7371,0,0;;2.6037,-.4989,0;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;3.4748,.0023,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;4.0711,-1.643,0;6.3461,4.3663,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;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;4.4764,1.0252,0;3.4764,1.5071,0;3.9673,.0885,0;4.8965,3.4102,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.5634,-1.7305,0;6.176,4.8365,0; |
Duplicates | ChEBI2295 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2295.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2295.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2295.sdf |