| ChEBI192741 (106295) |
| Formula | C20H32 |
| MW | 272.47 |
| InChIKey | ZMOFGHYLDNTJKF-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 52 |
| Number_Heavy_Atoms | 20 |
| Number_Rings | 2 |
| Number_Bonds | 53 |
| Rotat_Bonds | 3 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 3 |
| 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 | 6 |
| logP | 6.4517 |
| PSA | 0 |
| MR | 92.344 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -2.22388 |
| PM7_Total_Energy_ev | -2888.19733 |
| PM7_Electronic_Energy_ev | -24663.29837 |
| PM7_Dipole_Debye | 1.68249 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.03 |
| PM7_LUMO_Energy_ev | 1.286 |
| PM7_COSMO_Area_square_ang | 334.49 |
| PM7_COSMO_Volue_cubic_ang | 407.27 |
| PM7_Electron_Affinity_ev | -1.286 |
| PM7_Ionization_Energy_ev | 9.03 |
| PM7_Energy_Gap_ev | 10.316 |
| PM7_Global_Hardness_ev | 5.158 |
| PM7_Global_Softness_ev | 0.19387359441644048 |
| PM7_Chemical_Potential_ev | -3.872 |
| PM7_Electronigativity_ev | 3.872 |
| PM7_Back_Donation_Energy_ev | -1.2895 |
| PM7_Electrophilicity_ev | 1.4533136874757657 |
| OPENEYE_Name | (1~{S},4~{E},9~{R},11~{S})-4,11-dimethyl-8-methylene-11-(4-methylpent-3-enyl)bicyclo[7.2.0]undec-4-ene |
| SMILES | C1=C(CCC2C(C(=C)CC1)CC2(C)CCC=C(C)C)C |
| Canonical_SMILES | CC(=CCC[C@@]1(C)C[C@@H]2[C@@H]1CC/C(=C/CCC2=C)/C)C |
| InChI | 1/C20H32/c1-15(2)8-7-13-20(5)14-18-17(4)10-6-9-16(3)11-12-19(18)20/h8-9,18-19H,4,6-7,10-14H2,1-3,5H3 |
| InChI_3D | 1S/C20H32/c1-15(2)8-7-13-20(5)14-18-17(4)10-6-9-16(3)11-12-19(18)20/h8-9,18-19H,4,6-7,10-14H2,1-3,5H3/b16-9+/t18-,19-,20-/m0/s1 |
| AuxInfo | 1/0/N:16,17,15,4,18,7,19,5,1,9,8,10,20,11,6,2,3,12,13,14/E:(1,2)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;d3;;d5;s1;s2;s3s7;s8;;s3s11;s10s12;s11s13;s2;s6;s6;s14;s5;s14s19;s1;s4;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:;-.766,-.6428,0;1.9397,-1.6276,0;2.9245,-1.8012,0;-2.6818,-5.0579,0;-2.8555,-6.0427,0;1,0,0;-.9397,-1.6276,0;1.766,-.6428,0;-.4397,-2.4936,0;1.7817,-3.4333,0;1.4397,-2.4936,0;.5,-2.8356,0;.842,-3.7753,0;-1.6321,-.1428,0;-2.0894,-6.6855,0;-3.7952,-6.3847,0;1.4406,-5.4198,0;-1.7421,-4.7159,0;-.8024,-4.3739,0;-.171,.4698,0;3.2459,-1.4182,0;3.0955,-2.2711,0;-3.0648,-4.7365,0;.8566,.479,0;1.4177,.2748,0;-1.2828,-1.9913,0;-1.3865,-1.4032,0;1.9641,-.1837,0;2.2627,-.7008,0;-.4688,-2.9928,0;-.9262,-2.6089,0;2.2516,-3.2623,0;1.9527,-3.9032,0;1.1183,-2.1106,0;.9532,-3.047,0;-1.8821,-.5758,0;-1.3821,.2902,0;-2.0651,.1072,0;-1.768,-6.3025,0;-2.4108,-7.0685,0;-1.7064,-7.0069,0;-3.6242,-6.8546,0;-3.9662,-5.9149,0;-4.265,-6.5557,0;.9707,-5.5908,0;1.9104,-5.2488,0;1.6116,-5.8896,0;-1.5711,-5.1857,0;-1.9131,-4.246,0;-.6314,-4.8437,0;-.9735,-3.904,0; |
| Duplicates | ChEBI192741 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192741.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192741.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192741.sdf |