| ChEBI50067 (14293) |
| Formula | C20H32 |
| MW | 272.47 |
| InChIKey | VCOVNILQQQZROK-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 52 |
| Number_Heavy_Atoms | 20 |
| Number_Rings | 3 |
| Number_Bonds | 54 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 4 |
| ONatoms | 0 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 0 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 7.18 |
| logP | 6.1415 |
| PSA | 0 |
| MR | 90.184 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -24.42847 |
| PM7_Total_Energy_ev | -2889.10918 |
| PM7_Electronic_Energy_ev | -26094.8863 |
| PM7_Dipole_Debye | 0.81576 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.025 |
| PM7_LUMO_Energy_ev | 1.134 |
| PM7_COSMO_Area_square_ang | 310.01 |
| PM7_COSMO_Volue_cubic_ang | 391.18 |
| PM7_Electron_Affinity_ev | -1.134 |
| PM7_Ionization_Energy_ev | 9.025 |
| PM7_Energy_Gap_ev | 10.159 |
| PM7_Global_Hardness_ev | 5.0795 |
| PM7_Global_Softness_ev | 0.1968697706467172 |
| PM7_Chemical_Potential_ev | -3.9455 |
| PM7_Electronigativity_ev | 3.9455 |
| PM7_Back_Donation_Energy_ev | -1.269875 |
| PM7_Electrophilicity_ev | 1.532332931390885 |
| OPENEYE_Name | (2~{R},4~{a}~{R},4~{b}~{S},8~{a}~{S})-2,4~{b},8,8-tetramethyl-2-vinyl-3,4,4~{a},5,6,7,8~{a},9-octahydro-1~{H}-phenanthrene |
| SMILES | C1=C2CC(CCC2C3(CCCC(C3C1)(C)C)C)(C=C)C |
| Canonical_SMILES | C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@]2(C)CCCC3(C)C)C1 |
| InChI | 1/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17H,1,7,9-14H2,2-5H3 |
| InChI_3D | 1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17+,19-,20-/m1/s1 |
| AuxInfo | 1/0/N:3,19,20,17,18,4,7,1,5,8,11,10,9,6,2,12,13,16,14,15/E:(2,3)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;s8;s7;s7;s2s8;s5;s4s6s9;s10s12s13;s11s13;s14;s15;s16;s16;s1;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-3.0211,1.761,0;-3.5316,.888,0;-7.3267,-.7406,0;-6.3892,-1.0887,0;-2.0126,1.7601,0;-4.5316,.8935,0;-.5086,-.8754,0;-3.5356,-.8539,0;-4.5433,-.8462,0;-1.5202,-.8698,0;;-3.0336,.0142,0;-1.5126,.8788,0;-5.0414,.0275,0;-2.0212,.0035,0;-.5031,.8809,0;-6.3736,1.1623,0;-2.5154,.8728,0;-.6766,1.8657,0;1.1428,1.4754,0;-3.2697,2.1948,0;-7.7118,-1.0595,0;-7.4103,-.2477,0;-6.3056,-1.5817,0;-2.0979,2.2528,0;-1.5419,1.9286,0;-5.0002,1.068,0;-4.4416,1.3853,0;-.0394,-1.0481,0;-.5977,-1.3674,0;-3.0663,-1.0263,0;-3.625,-1.3458,0;-4.4599,-1.3392,0;-5.0142,-1.0143,0;-1.4356,-1.3626,0;-1.9907,-1.0391,0;.3843,.3198,0;.3819,-.3227,0;-3.5336,.0158,0;-1.2628,.4457,0;-6.6978,.7817,0;-6.0493,1.543,0;-6.7542,1.4866,0;-2.0807,1.1199,0;-2.9501,.6257,0;-2.7625,1.3075,0;-1.169,1.779,0;-.1842,1.9525,0;-.7633,2.3582,0;.9729,1.9457,0;1.6131,1.6453,0;1.3127,1.0052,0; |
| Duplicates | ChEBI50067;ChEBI52280;ChEBI145566 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50067.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50067.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50067.sdf |