| ChEBI50064 (14292) |
| Formula | C20H32 |
| MW | 272.47 |
| InChIKey | NIRMOOCHGJGPKG-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 | 7.27 |
| logP | 6.1415 |
| PSA | 0 |
| MR | 90.184 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -23.11842 |
| PM7_Total_Energy_ev | -2889.06333 |
| PM7_Electronic_Energy_ev | -25978.28426 |
| PM7_Dipole_Debye | 0.87082 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.035 |
| PM7_LUMO_Energy_ev | 1.161 |
| PM7_COSMO_Area_square_ang | 310.72 |
| PM7_COSMO_Volue_cubic_ang | 390.62 |
| PM7_Electron_Affinity_ev | -1.161 |
| PM7_Ionization_Energy_ev | 9.035 |
| PM7_Energy_Gap_ev | 10.196 |
| PM7_Global_Hardness_ev | 5.098 |
| PM7_Global_Softness_ev | 0.19615535504119264 |
| PM7_Chemical_Potential_ev | -3.937 |
| PM7_Electronigativity_ev | 3.937 |
| PM7_Back_Donation_Energy_ev | -1.2745 |
| PM7_Electrophilicity_ev | 1.5202009611612397 |
| OPENEYE_Name | (2~{S},4~{b}~{R},8~{a}~{R},10~{a}~{S})-2,4~{b},8,8-tetramethyl-2-vinyl-3,5,6,7,8~{a},9,10,10~{a}-octahydro-1~{H}-phenanthrene |
| SMILES | C1=C2C(CCC3C2(CCCC3(C)C)C)CC(C1)(C=C)C |
| Canonical_SMILES | C=C[C@@]1(C)CC=C2[C@H](C1)CC[C@H]1[C@@]2(C)CCCC1(C)C |
| 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/h6,10,15,17H,1,7-9,11-14H2,2-5H3 |
| 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/h6,10,15,17H,1,7-9,11-14H2,2-5H3/t15-,17+,19-,20-/m0/s1 |
| AuxInfo | 1/0/N:3,19,20,18,17,4,6,7,8,1,10,9,5,11,12,2,13,16,15,14/E:(2,3)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s7;s6;s6;;s2s7s11;s8;s2s9s13;s4s5s11;s10s13;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:-3.5356,-.8539,0;-3.0336,.0142,0;-7.3267,-.7406,0;-6.3892,-1.0887,0;-4.5433,-.8462,0;-.5086,-.8754,0;-3.0211,1.761,0;-2.0126,1.7601,0;-1.5202,-.8698,0;;-4.5316,.8935,0;-3.5316,.888,0;-1.5126,.8788,0;-2.0212,.0035,0;-5.0414,.0275,0;-.5031,.8809,0;-2.9063,-1.5062,0;-6.3736,1.1623,0;-.6766,1.8657,0;1.1428,1.4754,0;-3.2874,-1.288,0;-7.7118,-1.0595,0;-7.4103,-.2477,0;-6.3056,-1.5817,0;-4.4599,-1.3392,0;-5.0142,-1.0143,0;-.0394,-1.0481,0;-.5977,-1.3674,0;-3.4903,1.9339,0;-2.9331,2.2532,0;-2.0979,2.2528,0;-1.5419,1.9286,0;-1.4356,-1.3626,0;-1.9907,-1.0391,0;.3843,.3198,0;.3819,-.3227,0;-5.0002,1.068,0;-4.4416,1.3853,0;-3.0316,.8852,0;-1.2628,.4457,0;-3.3376,-1.2533,0;-2.4749,-1.7591,0;-3.1592,-1.9375,0;-6.6978,.7817,0;-6.0493,1.543,0;-6.7542,1.4866,0;-1.169,1.779,0;-.1842,1.9525,0;-.7633,2.3582,0;.9729,1.9457,0;1.3127,1.0052,0;1.6131,1.6453,0; |
| Duplicates | ChEBI50064 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50064.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50064.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50064.sdf |