| ChEBI185963 (100536) |
| Formula | C27H38O |
| MW | 378.6 |
| InChIKey | AJRNPFZYKICTEM-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 66 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 4 |
| Number_Bonds | 69 |
| Rotat_Bonds | 4 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 5 |
| 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 | 6.04 |
| logP | 7.2131 |
| PSA | 17.07 |
| MR | 121.231 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -48.31988 |
| PM7_Total_Energy_ev | -4125.1808 |
| PM7_Electronic_Energy_ev | -39268.50948 |
| PM7_Dipole_Debye | 6.33626 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.763 |
| PM7_LUMO_Energy_ev | -0.666 |
| PM7_COSMO_Area_square_ang | 418.76 |
| PM7_COSMO_Volue_cubic_ang | 522.36 |
| PM7_Electron_Affinity_ev | 0.666 |
| PM7_Ionization_Energy_ev | 8.763 |
| PM7_Energy_Gap_ev | 8.097 |
| PM7_Global_Hardness_ev | 4.0485 |
| PM7_Global_Softness_ev | 0.24700506360380386 |
| PM7_Chemical_Potential_ev | -4.7145 |
| PM7_Electronigativity_ev | 4.7145 |
| PM7_Back_Donation_Energy_ev | -1.012125 |
| PM7_Electrophilicity_ev | 2.7450302889959244 |
| OPENEYE_Name | (9~{R},10~{R},13~{R},17~{R})-17-[(~{E},1~{R})-1,5-dimethylhex-2-enyl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one |
| SMILES | C1=CC2=C3CCC(C3(CCC2C4(C1=CC(=O)CC4)C)C)C(C=CCC(C)C)C |
| Canonical_SMILES | CC(C/C=C/[C@H]([C@H]1CCC2=C3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C=C3)C)C |
| InChI | 1/C27H38O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8-10,17-19,23,25H,7,11-16H2,1-5H3 |
| InChI_3D | 1S/C27H38O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8-10,17-19,23,25H,7,11-16H2,1-5H3/b8-6+/t19-,23-,25+,26+,27-/m1/s1 |
| AuxInfo | 1/0/N:23,24,22,20,21,8,25,9,1,2,12,10,11,14,13,15,3,27,26,4,7,5,17,6,16,18,19,28/E:(1,2)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;d5;s3;;w8;s6;s7;s10;s11;;s14;s5s14;s12;s4s13s16;s6s15s17;s18;s19;;;;s8;s9s17s22;s23s24s25;d7;s1;s2;s3;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;/rC:2.6037,-.4989,0;3.4748,.0023,0;.8679,-.4977,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;;4.6796,5.9949,0;4.8555,5.0105,0;6.0915,1.5061,0;0,1.0056,0;6.0928,2.5162,0;.8679,1.5135,0;2.5967,2.5196,0;3.4743,3.0237,0;2.6012,1.5123,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;6.8533,6.5192,0;6.9735,7.9283,0;5.4442,6.6394,0;4.0908,4.366,0;6.2089,7.2839,0;-.8653,-.5013,0;2.6036,-.9989,0;3.9075,-.2483,0;.8677,-.9977,0;4.2094,6.1649,0;5.3257,4.8405,0;6.5915,1.5055,0;6.0908,1.0061,0;-.4922,.9178,0;-.1728,1.4748,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;5.5408,3.4103,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;6.471,6.197,0;7.2357,6.8415,0;7.1756,6.1369,0;7.2957,7.546,0;6.6512,8.3107,0;7.3558,8.2506,0;5.7665,6.2571,0;5.122,7.0217,0;3.7085,4.0437,0;5.8866,7.6662,0; |
| Duplicates | ChEBI185963 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185963.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185963.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185963.sdf |