| ChEBI8386_s0 (3766) |
| Formula | C21H36 |
| MW | 288.52 |
| InChIKey | JWMFYGXQPXQEEM-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 57 |
| Number_Heavy_Atoms | 21 |
| Number_Rings | 4 |
| Number_Bonds | 60 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 7 |
| 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 | 8.75 |
| logP | 6.4454 |
| PSA | 0 |
| MR | 94.085 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -57.98776 |
| PM7_Total_Energy_ev | -3066.95026 |
| PM7_Electronic_Energy_ev | -29184.1249 |
| PM7_Dipole_Debye | 0.22496 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.96 |
| PM7_LUMO_Energy_ev | 3.651 |
| PM7_COSMO_Area_square_ang | 321.22 |
| PM7_COSMO_Volue_cubic_ang | 407.55 |
| PM7_Electron_Affinity_ev | -3.651 |
| PM7_Ionization_Energy_ev | 9.96 |
| PM7_Energy_Gap_ev | 13.611 |
| PM7_Global_Hardness_ev | 6.8055 |
| PM7_Global_Softness_ev | 0.14693997502020426 |
| PM7_Chemical_Potential_ev | -3.1545 |
| PM7_Electronigativity_ev | 3.1545 |
| PM7_Back_Donation_Energy_ev | -1.701375 |
| PM7_Electrophilicity_ev | 0.7310903129821468 |
| OPENEYE_Name | (5~{S},8~{S},9~{R},10~{R},13~{R},14~{R},17~{S})-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene |
| SMILES | C1CCC2(C(C1)CCC3C2CCC4(C3CCC4CC)C)C |
| Canonical_SMILES | CC[C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@H]2CC[C@H]2[C@@]1(C)CCCC2 |
| InChI | 1/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3 |
| InChI_3D | 1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16-,17-,18+,19+,20+,21+/m0/s1 |
| AuxInfo | 1/0/N:20,18,19,21,1,2,3,4,8,5,6,7,9,10,15,11,12,13,14,16,17/rA:57cCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;;;s6;s2;s7;s3s4;s5;s6s12;s7s12;s8;s9s11s14;s10s13s15;s16;s17;;s15s20;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:;0,1.0056,0;.8679,-.4977,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;.8679,1.5135,0;3.4743,3.0237,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;3.4464,5.1306,0;4.0908,4.366,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;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;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;5.5408,3.4103,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;4.4732,4.6882,0;3.7085,4.0437,0; |
| Duplicates | ChEBI8386_s0;ChEBI20656;ChEBI20674;ChEBI61313_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8386_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8386_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8386_s0.sdf |