| ChEBI193235 (106603) |
| Formula | C27H42O |
| MW | 382.63 |
| InChIKey | NBMBTEIQSCVAHQ-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 70 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 3 |
| Number_Bonds | 72 |
| Rotat_Bonds | 7 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 5 |
| ONatoms | 1 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 5.88 |
| logP | 7.5391 |
| PSA | 20.23 |
| MR | 124.567 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -64.5764 |
| PM7_Total_Energy_ev | -4179.145 |
| PM7_Electronic_Energy_ev | -40939.89657 |
| PM7_Dipole_Debye | 2.12965 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.614 |
| PM7_LUMO_Energy_ev | 0.668 |
| PM7_COSMO_Area_square_ang | 422.66 |
| PM7_COSMO_Volue_cubic_ang | 547.96 |
| PM7_Electron_Affinity_ev | -0.668 |
| PM7_Ionization_Energy_ev | 8.614 |
| PM7_Energy_Gap_ev | 9.282 |
| PM7_Global_Hardness_ev | 4.641 |
| PM7_Global_Softness_ev | 0.21547080370609784 |
| PM7_Chemical_Potential_ev | -3.973 |
| PM7_Electronigativity_ev | 3.973 |
| PM7_Back_Donation_Energy_ev | -1.16025 |
| PM7_Electrophilicity_ev | 1.700574121956475 |
| OPENEYE_Name | (1~{R})-3-[(~{Z})-2-[(1~{R},3~{a}~{R},7~{a}~{R})-1-[(1~{R})-1,5-dimethylhex-4-enyl]-7~{a}-methyl-1,2,3,3~{a},6,7-hexahydroinden-4-yl]vinyl]-4-methyl-cyclohex-3-en-1-ol |
| SMILES | C1=C(C2CCC(C2(CC1)C)C(C)CCC=C(C)C)C=CC3=C(CCC(C3)O)C |
| Canonical_SMILES | O[C@@H]1CCC(=C(C1)/C=CC1=CCC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC=C(C)C)C)C)C |
| InChI | 1/C27H42O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h8,10,12-13,21,24-26,28H,6-7,9,11,14-18H2,1-5H3 |
| InChI_3D | 1S/C27H42O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h8,10,12-13,21,24-26,28H,6-7,9,11,14-18H2,1-5H3/b13-12-/t21-,24-,25-,26+,27-/m1/s1 |
| AuxInfo | 1/0/N:21,22,20,24,23,25,9,7,26,1,11,5,6,13,15,14,12,10,8,4,27,2,3,18,17,16,19,28/E:(1,2)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s3w5;;d7;s1;s3;s4;s9;s11;;s14;s2s14;s15;s10s13;s12s16s17;s4;s8;s8;s19;;s7;s25;s17s24s26;s18;s1;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;/rC:;.868,-.4979,0;.0001,-3.7474,0;.8652,-4.2492,0;.8674,-1.4979,0;.0011,-1.9974,0;4.7229,4.1355,0;4.8275,5.13,0;0,1.0058,0;-.8699,-4.2508,0;.869,-5.2492,0;.868,1.5137,0;-.0011,-5.7526,0;2.6938,-.3126,0;3.2858,.5022,0;1.736,-.0013,0;2.6938,1.3168,0;-.875,-5.2559,0;1.736,1.0058,0;1.7308,-3.7484,0;5.7411,5.5367,0;4.0186,5.7179,0;2.545,.4179,0;1.5755,3.8291,0;3.8093,3.7289,0;2.8957,3.3222,0;1.9822,2.9156,0;-2.5981,-4.9502,0;-.4327,-.2506,0;1.3003,-1.7481,0;-.4317,-1.7472,0;5.1274,3.8416,0;-.4922,.918,0;-.1728,1.475,0;-1.0404,-3.7808,0;-1.3626,-4.3361,0;1.0409,-5.7187,0;1.3611,-5.161,0;.5459,1.8961,0;1.1901,1.8961,0;-.3207,-6.1371,0;.3214,-6.1347,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;1.3035,.2496,0;3.1268,1.5668,0;-1.0446,-5.7262,0;1.9812,-4.1812,0;1.4804,-3.3156,0;2.1636,-3.498,0;5.9444,5.0799,0;5.5378,5.9935,0;6.1979,5.74,0;4.3125,6.1224,0;3.7246,5.3134,0;3.6141,6.0118,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;1.1187,3.6258,0;2.0323,4.0325,0;1.3722,4.2859,0;4.0126,3.2721,0;3.606,4.1857,0;3.0991,2.8654,0;2.6924,3.779,0;1.5254,2.7122,0;-2.9199,-5.3328,0; |
| Duplicates | ChEBI193235 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193235.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193235.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193235.sdf |