| DB01431 (1608) |
| Formula | C21H32O |
| MW | 300.48 |
| InChIKey | ATXHVCQZZJYMCF-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 54 |
| Number_Heavy_Atoms | 22 |
| Number_Rings | 4 |
| Number_Bonds | 57 |
| Rotat_Bonds | 3 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 6 |
| 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 | 0 |
| XLogP3 | 0 |
| XLogP | 4.48 |
| logP | 5.2564 |
| PSA | 20.23 |
| MR | 94.5968 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -63.37975 |
| PM7_Total_Energy_ev | -3307.40612 |
| PM7_Electronic_Energy_ev | -29685.48558 |
| PM7_Dipole_Debye | 1.13124 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.131 |
| PM7_LUMO_Energy_ev | 0.932 |
| PM7_COSMO_Area_square_ang | 331.44 |
| PM7_COSMO_Volue_cubic_ang | 410.16 |
| PM7_Electron_Affinity_ev | -0.932 |
| PM7_Ionization_Energy_ev | 9.131 |
| PM7_Energy_Gap_ev | 10.063 |
| PM7_Global_Hardness_ev | 5.0315 |
| PM7_Global_Softness_ev | 0.19874788830368678 |
| PM7_Chemical_Potential_ev | -4.0995 |
| PM7_Electronigativity_ev | 4.0995 |
| PM7_Back_Donation_Energy_ev | -1.257875 |
| PM7_Electrophilicity_ev | 1.6700685928649508 |
| OPENEYE_Name | (8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-17-allyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-ol |
| SMILES | C1=C2CCC3C(C2CCC1)CCC4(C3CCC4(CC=C)O)C |
| Canonical_SMILES | C=CC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CCCC[C@H]12 |
| InChI | 1/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3 |
| InChI_3D | 1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16-,17+,18+,19-,20-,21-/m0/s1 |
| AuxInfo | 1/0/N:3,20,4,5,7,1,9,6,8,10,11,21,12,13,2,14,16,15,17,18,19,22/rA:54cCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s5;s6;s7;;;s10;s11;s2s9;s8;s10s14s15;s11s15;s12s17;s13s18;s18;s4s19;s19;s1;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s22;/rC:.8679,-.4977,0;1.7371,0,0;4.2697,5.4976,0;3.9297,4.5571,0;;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;2.5967,2.5196,0;6.0915,1.5061,0;3.4743,3.0237,0;6.0928,2.5162,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;4.349,2.5184,0;5.2187,3.0279,0;5.2163,2.0206,0;4.5742,3.7925,0;6.3461,4.3663,0;.8677,-.9977,0;3.9474,5.8799,0;4.7619,5.5855,0;3.4375,4.4692,0;-.1701,-.4702,0;-.4925,.0863,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;1.3022,.7566,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.9565,4.1148,0;4.1919,3.4703,0;6.176,4.8365,0; |
| Duplicates | DB01431 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01431.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01431.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01431.sdf |