| ChEBI33022 (10464) |
| Formula | C20H40 |
| MW | 280.54 |
| InChIKey | UKVVPDHLUHAJNZ-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 60 |
| Number_Heavy_Atoms | 20 |
| Number_Rings | 1 |
| Number_Bonds | 60 |
| Rotat_Bonds | 13 |
| Unbranched_Chain | 8 |
| Chiral_Centers | 2 |
| 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 | 10.39 |
| logP | 7.5138 |
| PSA | 0 |
| MR | 96.14 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -95.62113 |
| PM7_Total_Energy_ev | -2999.02921 |
| PM7_Electronic_Energy_ev | -23996.28055 |
| PM7_Dipole_Debye | 0.06665 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.704 |
| PM7_LUMO_Energy_ev | 3.666 |
| PM7_COSMO_Area_square_ang | 409.29 |
| PM7_COSMO_Volue_cubic_ang | 435.83 |
| PM7_Electron_Affinity_ev | -3.666 |
| PM7_Ionization_Energy_ev | 10.704 |
| PM7_Energy_Gap_ev | 14.37 |
| PM7_Global_Hardness_ev | 7.185 |
| PM7_Global_Softness_ev | 0.13917884481558804 |
| PM7_Chemical_Potential_ev | -3.519 |
| PM7_Electronigativity_ev | 3.519 |
| PM7_Back_Donation_Energy_ev | -1.79625 |
| PM7_Electrophilicity_ev | 0.8617509394572025 |
| OPENEYE_Name | (1~{S},2~{S})-1-heptyl-2-octyl-cyclopentane |
| SMILES | C1CC(C(C1)CCCCCCCC)CCCCCCC |
| Canonical_SMILES | CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC |
| InChI | 1/C20H40/c1-3-5-7-9-11-13-16-20-18-14-17-19(20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3 |
| InChI_3D | 1S/C20H40/c1-3-5-7-9-11-13-16-20-18-14-17-19(20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/t19-,20-/m0/s1 |
| AuxInfo | 1/0/N:7,6,11,10,15,14,19,18,20,16,17,12,13,1,8,9,2,3,4,5/rA:60cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;;;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s16;s15;s17s19;s1;s1;s2;s2;s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-5.3378,3.9096,0;-9.3037,-2.602,0;-1.1714,2.2843,0;-2.9071,.2411,0;-4.5961,4.5804,0;-8.3899,-2.1959,0;-1.8422,3.026,0;-3.8209,-.165,0;-3.8544,5.2511,0;-7.4761,-1.7897,0;-2.5129,3.7677,0;-4.7347,-.5712,0;-3.1836,4.5094,0;-6.5623,-1.3835,0;-5.6485,-.9774,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.1665,1.9145,0;-1.5585,1.3846,0;-5.0024,3.5388,0;-5.6731,4.2805,0;-5.7086,3.5743,0;-9.5067,-2.1451,0;-9.1006,-3.0589,0;-9.7606,-2.8051,0;-1.5423,1.9489,0;-.8006,2.6197,0;-2.704,-.2158,0;-3.1101,.698,0;-4.9314,4.9512,0;-4.2607,4.2095,0;-8.1868,-2.6528,0;-8.5929,-1.739,0;-2.213,2.6906,0;-1.4713,3.3614,0;-3.6178,-.6219,0;-4.0239,.2919,0;-3.4835,5.5865,0;-4.1897,5.6219,0;-7.273,-2.2466,0;-7.6791,-1.3328,0;-2.8838,3.4323,0;-2.1421,4.1031,0;-4.5316,-1.0281,0;-4.9377,-.1143,0;-2.8128,4.8448,0;-3.5545,4.174,0;-6.7653,-.9266,0;-6.3592,-1.8404,0;-5.4454,-1.4343,0;-5.8515,-.5205,0; |
| Duplicates | ChEBI33022;ChEBI33023;ChEBI37615_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33022.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33022.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33022.sdf |