| ChEBI188063 (102429) |
| Formula | C23H32O |
| MW | 324.51 |
| InChIKey | RGGWFVJDHYDPGV-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 56 |
| Number_Heavy_Atoms | 24 |
| Number_Rings | 2 |
| Number_Bonds | 57 |
| Rotat_Bonds | 4 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 5.65 |
| logP | 6.6412 |
| PSA | 17.07 |
| MR | 106.017 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -22.91116 |
| PM7_Total_Energy_ev | -3551.78209 |
| PM7_Electronic_Energy_ev | -31312.97874 |
| PM7_Dipole_Debye | 4.03542 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.667 |
| PM7_LUMO_Energy_ev | -0.433 |
| PM7_COSMO_Area_square_ang | 371.09 |
| PM7_COSMO_Volue_cubic_ang | 463.77 |
| PM7_Electron_Affinity_ev | 0.433 |
| PM7_Ionization_Energy_ev | 8.667 |
| PM7_Energy_Gap_ev | 8.234 |
| PM7_Global_Hardness_ev | 4.117 |
| PM7_Global_Softness_ev | 0.24289531212047608 |
| PM7_Chemical_Potential_ev | -4.55 |
| PM7_Electronigativity_ev | 4.55 |
| PM7_Back_Donation_Energy_ev | -1.02925 |
| PM7_Electrophilicity_ev | 2.514270099587078 |
| OPENEYE_Name | (2~{E},4~{Z},6~{E})-7-[(5~{E})-4,4-dimethyl-2,3,7,8,9,10-hexahydro-1~{H}-benzo[8]annulen-6-yl]-3-methyl-octa-2,4,6-trienal |
| SMILES | C1=C(CCCCC2=C1C(CCC2)(C)C)C(=CC=CC(=CC=O)C)C |
| Canonical_SMILES | O=C/C=C(/C=CC=C(C1=CC2=C(CCCC1)CCCC2(C)C)/C)C |
| InChI | 1/C23H32O/c1-18(14-16-24)9-7-10-19(2)21-12-6-5-11-20-13-8-15-23(3,4)22(20)17-21/h7,9-10,14,16-17H,5-6,8,11-13,15H2,1-4H3 |
| InChI_3D | 1S/C23H32O/c1-18(14-16-24)9-7-10-19(2)21-12-6-5-11-20-13-8-15-23(3,4)22(20)17-21/h7,9-10,14,16-17H,5-6,8,11-13,15H2,1-4H3/b9-7-,18-14+,19-10+,21-17+ |
| AuxInfo | 1/0/N:21,20,22,23,16,15,5,17,6,7,13,12,14,8,18,9,1,11,10,4,3,2,19,24/E:(3,4)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;d2;;w5;s5;;s8;s3w7;s6w8;s3;s4;s4;s12;s13s15;s14;s17;s2s18;s10;s11;s19;s19;d9;s1;s5;s6;s7;s8;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:1.7456,-.7248,0;2.4659,-.0106,0;.7145,-.7146,0;2.4606,.995,0;-1.0521,-2.6841,0;-2.0442,-2.8097,0;-.6649,-1.7621,0;-1.8267,-4.528,0;-2.214,-5.45,0;.3272,-1.6366,0;-2.4315,-3.7317,0;;1.7354,1.7252,0;3.3241,1.505,0;.0051,1.0107,0;.7248,1.7252,0;4.1983,1.0039,0;4.2034,-.0017,0;3.3344,-.5063,0;.932,-2.4329,0;-3.4236,-3.8572,0;4.4637,-1.8431,0;2.2151,-1.8515,0;-3.2061,-5.5756,0;1.9337,-1.1881,0;-.7497,-3.0823,0;-2.3466,-2.4115,0;-.9673,-1.364,0;-1.3307,-4.4652,0;-1.9116,-5.8482,0;-.2507,-.4326,0;-.4825,.131,0;1.6065,2.2083,0;2.169,1.9742,0;2.9998,1.8856,0;3.6434,1.8897,0;-.4784,.8835,0;-.2431,1.4447,0;.2924,1.9762,0;.8548,2.208,0;4.3675,1.4744,0;4.6911,.9193,0;4.6954,.0872,0;4.376,-.471,0;1.3302,-2.1305,0;.5338,-2.7353,0;1.2344,-2.8311,0;-3.3608,-4.3533,0;-3.4864,-3.3612,0;-3.9196,-3.92,0;4.8457,-1.5205,0;4.0818,-2.1658,0;4.7864,-2.2251,0;2.5994,-2.1713,0;1.8307,-1.5317,0;1.8953,-2.2359,0; |
| Duplicates | ChEBI188063 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188063.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188063.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188063.sdf |