ChEBI540787 (108774) |
Formula | C15H20O3 |
MW | 248.32 |
InChIKey | FKBUODICGDOIGB-UHFFFAOYNA-N |
Entry_Date | 2023-11-01 |
Net_Charge | 0 |
Number_Atoms | 38 |
Number_Heavy_Atoms | 18 |
Number_Rings | 3 |
Number_Bonds | 40 |
Rotat_Bonds | 1 |
Unbranched_Chain | 1 |
Chiral_Centers | 5 |
ONatoms | 3 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.59 |
logP | 2.2114 |
PSA | 46.53 |
MR | 69.1158 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -102.9396 |
PM7_Total_Energy_ev | -2997.75683 |
PM7_Electronic_Energy_ev | -21907.51437 |
PM7_Dipole_Debye | 4.5678 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.88 |
PM7_LUMO_Energy_ev | -0.196 |
PM7_COSMO_Area_square_ang | 261.81 |
PM7_COSMO_Volue_cubic_ang | 311.4 |
PM7_Electron_Affinity_ev | 0.196 |
PM7_Ionization_Energy_ev | 9.88 |
PM7_Energy_Gap_ev | 9.684 |
PM7_Global_Hardness_ev | 4.842 |
PM7_Global_Softness_ev | 0.20652622883106153 |
PM7_Chemical_Potential_ev | -5.038 |
PM7_Electronigativity_ev | 5.038 |
PM7_Back_Donation_Energy_ev | -1.2105 |
PM7_Electrophilicity_ev | 2.6209669558033872 |
OPENEYE_Name | (3~{a}~{S},5~{a}~{R},6~{R},9~{a}~{S},9~{b}~{S})-6-hydroxy-5~{a}-methyl-3,9-dimethylene-3~{a},4,5,6,7,8,9~{a},9~{b}-octahydrobenzo[g]benzofuran-2-one |
SMILES | C1(=C)C(=O)OC2C1CCC3(C2C(=C)CCC3O)C |
Canonical_SMILES | C=C1CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC2)C)O |
InChI | 1/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-13,16H,1-2,4-7H2,3H3 |
InChI_3D | 1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12+,13-,15-/m0/s1 |
AuxInfo | 1/0/N:5,4,15,6,7,8,9,3,1,10,13,11,12,2,14,18,16,17/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;s3;s6;;s8;s1s8;s3;s10s11;s7;s9s11s13;s14;d2;s2s12;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s15;s15;s15;s18;/rC:4.224,1.6775,0;3.817,2.5999,0;.8679,1.5134,0;5.2015,1.4663,0;.8679,3.2634,0;0,1.0056,0;;3.4748,.0022,0;2.6038,-.4989,0;3.4726,1.0054,0;1.7358,1.0056,0;2.6012,1.5124,0;.8679,-.4978,0;1.7371,0,0;.8716,.5009,0;4.3198,3.4643,0;2.814,2.4976,0;-.256,-1.8392,0;5.5372,1.8368,0;5.3544,.9903,0;.4349,3.5134,0;1.3009,3.5134,0;-.4922,.9178,0;-.1728,1.4748,0;-.1701,-.4702,0;-.4925,.0864,0;3.9671,.0895,0;3.6457,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;3.0394,.7556,0;2.1697,.7572,0;2.1963,1.8057,0;1.1888,-.8813,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;-.0846,-2.3089,0; |
Duplicates | ChEBI540787 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000540750-0000540999/ChEBI540787.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000540750-0000540999/ChEBI540787.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000540750-0000540999/ChEBI540787.sdf |