| ChEBI35673 (11625) |
| Formula | C20H36 |
| MW | 276.5 |
| InChIKey | STIVVCHBLMGYSL-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 56 |
| Number_Heavy_Atoms | 20 |
| Number_Rings | 3 |
| Number_Bonds | 58 |
| Rotat_Bonds | 1 |
| 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 | 6.3013 |
| PSA | 0 |
| MR | 91.392 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -73.9574 |
| PM7_Total_Energy_ev | -2944.58678 |
| PM7_Electronic_Energy_ev | -27212.87608 |
| PM7_Dipole_Debye | 0.14179 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.932 |
| PM7_LUMO_Energy_ev | 3.661 |
| PM7_COSMO_Area_square_ang | 321.9 |
| PM7_COSMO_Volue_cubic_ang | 401.55 |
| PM7_Electron_Affinity_ev | -3.661 |
| PM7_Ionization_Energy_ev | 9.932 |
| PM7_Energy_Gap_ev | 13.593 |
| PM7_Global_Hardness_ev | 6.7965 |
| PM7_Global_Softness_ev | 0.1471345545501361 |
| PM7_Chemical_Potential_ev | -3.1355 |
| PM7_Electronigativity_ev | 3.1355 |
| PM7_Back_Donation_Energy_ev | -1.699125 |
| PM7_Electrophilicity_ev | 0.7232664055028324 |
| OPENEYE_Name | (2~{S},4~{a}~{S},4~{b}~{R},8~{a}~{S},10~{a}~{S})-2-isopropyl-4~{b},8,8-trimethyl-1,2,3,4,4~{a},5,6,7,8~{a},9,10,10~{a}-dodecahydrophenanthrene |
| SMILES | C1CC2(C3CCC(CC3CCC2C(C1)(C)C)C(C)C)C |
| Canonical_SMILES | CC([C@H]1CC[C@H]2[C@H](C1)CC[C@@H]1[C@]2(C)CCCC1(C)C)C |
| InChI | 1/C20H36/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h14-18H,6-13H2,1-5H3 |
| InChI_3D | 1S/C20H36/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h14-18H,6-13H2,1-5H3/t15-,16-,17-,18-,20+/m0/s1 |
| AuxInfo | 1/0/N:18,19,16,17,15,1,5,2,4,3,7,6,8,20,12,9,10,11,14,13/E:(1,2)(3,4)/rA:56cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s1;s1;;s2s8;s4s9;s3;s5s8;s6s10s11;s7s11;s13;s14;s14;;;s12s18s19;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:.4981,-.8737,0;3.0288,1.7326,0;2.0203,1.7335,0;3.5212,-.8973,0;4.5328,-.9029,0;1.5058,-.8814,0;;4.5383,.8534,0;3.5288,.8513,0;3.0202,-.024,0;1.5098,.8605,0;5.0414,-.0275,0;2.0078,-.0133,0;.5098,.866,0;1.0078,-.0102,0;-1.1301,1.4768,0;.8249,2.5874,0;7.0262,.3233,0;7.1551,1.7317,0;6.3865,1.092,0;.5815,-1.3667,0;.0272,-1.0418,0;2.9435,2.2253,0;3.4996,1.9011,0;1.5511,1.9064,0;2.1083,2.2257,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.002,-1.0756,0;4.4437,-1.3949,0;1.9751,-1.0538,0;1.4164,-1.3733,0;-.3851,-.3189,0;-.3806,.3242,0;4.4516,1.3458,0;5.0086,1.0233,0;3.7786,.4182,0;2.7731,.4107,0;2.0098,.8577,0;5.4233,-.3502,0;1.0062,-.5102,0;1.0094,.4898,0;.5078,-.0086,0;-1.3047,1.0083,0;-.9556,1.9454,0;-1.5987,1.6513,0;.333,2.6774,0;1.3167,2.4974,0;.9149,3.0792,0;7.4105,.6432,0;6.6419,.0035,0;7.346,-.061,0;7.475,1.3473,0;6.8353,2.116,0;7.5394,2.0515,0;6.0667,1.4763,0; |
| Duplicates | ChEBI35673 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35673.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35673.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35673.sdf |