| ChEBI36472 (11847) |
| Formula | C20H34 |
| MW | 274.49 |
| InChIKey | YCKKQNLYSGRKQV-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 54 |
| Number_Heavy_Atoms | 20 |
| Number_Rings | 4 |
| Number_Bonds | 57 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 5 |
| 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 | 8.58 |
| logP | 6.1994 |
| PSA | 0 |
| MR | 88.758 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -58.66963 |
| PM7_Total_Energy_ev | -2917.2417 |
| PM7_Electronic_Energy_ev | -27527.7539 |
| PM7_Dipole_Debye | 0.23449 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.895 |
| PM7_LUMO_Energy_ev | 3.603 |
| PM7_COSMO_Area_square_ang | 299.29 |
| PM7_COSMO_Volue_cubic_ang | 385.95 |
| PM7_Electron_Affinity_ev | -3.603 |
| PM7_Ionization_Energy_ev | 9.895 |
| PM7_Energy_Gap_ev | 13.498 |
| PM7_Global_Hardness_ev | 6.749 |
| PM7_Global_Softness_ev | 0.14817009927396652 |
| PM7_Chemical_Potential_ev | -3.146 |
| PM7_Electronigativity_ev | 3.146 |
| PM7_Back_Donation_Energy_ev | -1.68725 |
| PM7_Electrophilicity_ev | 0.7332431471329086 |
| OPENEYE_Name | (1~{S},4~{R},9~{R},10~{R},13~{R})-5,5,9,13-tetramethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane |
| SMILES | C1CC2(C3CCC4(CCC3(C4)CCC2C(C1)(C)C)C)C |
| Canonical_SMILES | C[C@@]12CC[C@@H]3[C@](C2)(CC1)CC[C@H]1[C@@]3(C)CCCC1(C)C |
| InChI | 1/C20H34/c1-17(2)8-5-9-19(4)15(17)7-11-20-13-12-18(3,14-20)10-6-16(19)20/h15-16H,5-14H2,1-4H3 |
| InChI_3D | 1S/C20H34/c1-17(2)8-5-9-19(4)15(17)7-11-20-13-12-18(3,14-20)10-6-16(19)20/h15-16H,5-14H2,1-4H3/t15-,16+,18-,19-,20+/m1/s1 |
| AuxInfo | 1/0/N:19,20,17,18,1,3,2,9,6,7,4,8,5,10,12,11,16,14,15,13/E:(1,2)/rA:54cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s1;s3;s5;s1;;s3;s2;s4s5s10s11;s7s8s10;s6s11s12;s9s12;s14;s15;s16;s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:.511,.8811,0;-2.531,.8878,0;-1.0199,3.5012,0;-3.0338,1.7642,0;-3.4752,3.0056,0;.0042,1.767,0;-1.5199,4.3728,0;-3.4702,4.0112,0;;-1.9252,3.4445,0;-1.5199,2.6351,0;-1.5226,.8832,0;-2.531,2.6351,0;-2.5255,4.3728,0;-1.0115,1.7642,0;-1.0179,.0049,0;-2.8436,6.0936,0;-.5112,.8983,0;-.7207,-1.7197,0;-1.9586,-.3343,0;.8951,1.2012,0;.8932,.5587,0;-2.4461,.3951,0;-3.0014,.7184,0;-.6363,3.8219,0;-.6372,3.1795,0;-3.4174,1.4435,0;-3.4165,2.0859,0;-3.5994,2.5213,0;-3.9711,3.0694,0;-.0829,2.2594,0;.4743,1.9372,0;-1.6063,4.8653,0;-1.0497,4.5429,0;-3.9667,3.9521,0;-3.59,4.4966,0;.4693,-.1724,0;-.0887,-.4921,0;-1.5403,3.7636,0;-1.563,3.0998,0;-1.7689,2.2015,0;-1.7712,1.317,0;-3.3353,6.0028,0;-2.3519,6.1845,0;-2.9345,6.5853,0;-.0783,1.1485,0;-.9441,.6482,0;-.2611,.4654,0;-.228,-1.6348,0;-.6358,-2.2124,0;-1.2135,-1.8046,0;-2.1282,.136,0;-1.789,-.8047,0;-2.429,-.5039,0; |
| Duplicates | ChEBI36472 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36472.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36472.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36472.sdf |