DB13484 (11242) |
Formula | C24H32O2 |
MW | 352.52 |
InChIKey | IUVKMZGDUIUOCP-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 58 |
Number_Heavy_Atoms | 26 |
Number_Rings | 5 |
Number_Bonds | 62 |
Rotat_Bonds | 2 |
Unbranched_Chain | 1 |
Chiral_Centers | 6 |
ONatoms | 2 |
HB_Donor | 0 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 5.14 |
logP | 5.7473 |
PSA | 26.3 |
MR | 106.255 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -67.07638 |
PM7_Total_Energy_ev | -3970.31158 |
PM7_Electronic_Energy_ev | -36098.51906 |
PM7_Dipole_Debye | 5.34492 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.816 |
PM7_LUMO_Energy_ev | -0.443 |
PM7_COSMO_Area_square_ang | 372.23 |
PM7_COSMO_Volue_cubic_ang | 458.12 |
PM7_Electron_Affinity_ev | 0.443 |
PM7_Ionization_Energy_ev | 8.816 |
PM7_Energy_Gap_ev | 8.373 |
PM7_Global_Hardness_ev | 4.1865 |
PM7_Global_Softness_ev | 0.23886301206258212 |
PM7_Chemical_Potential_ev | -4.6295 |
PM7_Electronigativity_ev | 4.6295 |
PM7_Back_Donation_Energy_ev | -1.046625 |
PM7_Electrophilicity_ev | 2.559688313627135 |
OPENEYE_Name | (8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-17-(cyclopenten-1-yloxy)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
SMILES | C1=CC2(C(=CC1=O)CCC3C2CCC4(C3CCC4OC5=CCCC5)C)C |
Canonical_SMILES | O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC1=CCCC1)C)C |
InChI | 1/C24H32O2/c1-23-13-11-17(25)15-16(23)7-8-19-20-9-10-22(26-18-5-3-4-6-18)24(20,2)14-12-21(19)23/h5,11,13,15,19-22H,3-4,6-10,12,14H2,1-2H3 |
InChI_3D | 1S/C24H32O2/c1-23-13-11-17(25)15-16(23)7-8-19-20-9-10-22(26-18-5-3-4-6-18)24(20,2)14-12-21(19)23/h5,11,13,15,19-22H,3-4,6-10,12,14H2,1-2H3/t19-,20-,21-,22-,23-,24-/m0/s1 |
AuxInfo | 1/0/N:23,24,8,11,4,10,9,12,13,15,1,14,3,16,2,5,7,6,17,19,18,20,21,22,25,26/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;d4;s1s2;s4;s5;s6;s8s10;s9;;;s13;s14;s12;s14s17;s13s17;s15;s3s5s18;s16s19s20;s21;s22;d7;s6s20;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;5.3924,5.5859,0;1.7371,0,0;4.4308,5.3064,0;;5.4261,6.5869,0;2.6037,-.4989,0;3.8708,6.135,0;4.4811,6.9275,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;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;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;4.0908,4.366,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;5.7871,5.279,0;5.5458,7.0724,0;5.9214,6.5183,0;2.9249,-.8821,0;2.2824,-.882,0;3.4887,5.8125,0;3.5094,6.4805,0;4.0556,7.19,0;4.6983,7.3778,0;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;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;.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; |
Duplicates | DB13484 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13484.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13484.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13484.sdf |