| ChEBI17737 (6592) |
| Formula | C27H44O |
| MW | 384.64 |
| InChIKey | AVSXSVCZWQODGV-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 72 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 4 |
| Number_Bonds | 75 |
| Rotat_Bonds | 5 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 8 |
| 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 | 6.28 |
| logP | 7.3088 |
| PSA | 20.23 |
| MR | 123.141 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -97.40179 |
| PM7_Total_Energy_ev | -4207.22551 |
| PM7_Electronic_Energy_ev | -42511.13445 |
| PM7_Dipole_Debye | 2.42542 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.212 |
| PM7_LUMO_Energy_ev | 1.284 |
| PM7_COSMO_Area_square_ang | 427.18 |
| PM7_COSMO_Volue_cubic_ang | 544.7 |
| PM7_Electron_Affinity_ev | -1.284 |
| PM7_Ionization_Energy_ev | 9.212 |
| PM7_Energy_Gap_ev | 10.496 |
| PM7_Global_Hardness_ev | 5.248 |
| PM7_Global_Softness_ev | 0.19054878048780488 |
| PM7_Chemical_Potential_ev | -3.964 |
| PM7_Electronigativity_ev | 3.964 |
| PM7_Back_Donation_Energy_ev | -1.312 |
| PM7_Electrophilicity_ev | 1.4970746951219511 |
| OPENEYE_Name | (3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhex-4-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol |
| SMILES | C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCC=C(C)C)C)C)O |
| Canonical_SMILES | O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC=C(C)C)C)C)C1)C |
| InChI | 1/C27H44O/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/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3 |
| InChI_3D | 1S/C27H44O/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/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 |
| AuxInfo | 1/0/N:20,21,24,22,23,25,3,26,1,5,9,7,10,8,11,12,6,4,27,2,17,13,16,15,14,18,19,28/E:(1,2)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;s7;;s10;s8;s5;s8s13;s7s13;s9;s6s10;s2s11s14;s12s15s16;s4;s4;s18;s19;;s3;s25;s16s24s26;s17;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;/rC:2.6037,-.4989,0;1.7371,0,0;5.459,5.8461,0;5.7989,6.7866,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;6.7833,6.9624,0;5.1544,7.5512,0;.8686,.5076,0;5.2163,2.0206,0;3.9297,4.5571,0;6.1034,5.0815,0;5.3388,4.437,0;4.5742,3.7925,0;-.5953,-1.6456,0;2.6036,-.9989,0;4.9667,5.7582,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;6.8712,6.4702,0;6.6954,7.4546,0;7.2755,7.0503,0;5.5367,7.8734,0;4.7721,7.2289,0;4.8322,7.9335,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;6.4257,4.6992,0;6.4857,5.4037,0;5.6611,4.0547,0;5.0166,4.8193,0;4.1919,3.4703,0;-1.0876,-1.7334,0; |
| Duplicates | ChEBI17737 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17737.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17737.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17737.sdf |