DB00860_t0 (984) |
Formula | C21H28O5 |
MW | 360.45 |
InChIKey | OIGNJSKKLXVSLS-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 54 |
Number_Heavy_Atoms | 26 |
Number_Rings | 4 |
Number_Bonds | 57 |
Rotat_Bonds | 5 |
Unbranched_Chain | 2 |
Chiral_Centers | 7 |
ONatoms | 5 |
HB_Donor | 3 |
HB_Acceptor | 5 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 5 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 0.94 |
logP | 1.5576 |
PSA | 94.83 |
MR | 97.0604 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -197.7039 |
PM7_Total_Energy_ev | -4433.85364 |
PM7_Electronic_Energy_ev | -38885.94545 |
PM7_Dipole_Debye | 3.61523 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.87 |
PM7_LUMO_Energy_ev | -0.531 |
PM7_COSMO_Area_square_ang | 342.31 |
PM7_COSMO_Volue_cubic_ang | 437.64 |
PM7_Electron_Affinity_ev | 0.531 |
PM7_Ionization_Energy_ev | 9.87 |
PM7_Energy_Gap_ev | 9.339 |
PM7_Global_Hardness_ev | 4.6695 |
PM7_Global_Softness_ev | 0.2141556911874933 |
PM7_Chemical_Potential_ev | -5.2005 |
PM7_Electronigativity_ev | 5.2005 |
PM7_Back_Donation_Energy_ev | -1.167375 |
PM7_Electrophilicity_ev | 2.8959417764214583 |
OPENEYE_Name | (8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-3-one |
SMILES | C1=CC2(C(=CC1=O)CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O)C |
Canonical_SMILES | OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C |
InChI | 1/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3 |
InChI_3D | 1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 |
AuxInfo | 1/0/N:19,20,7,8,1,9,3,10,2,11,21,4,5,12,13,15,6,14,16,18,17,26,22,24,23,25/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;s4;s7;;s9;;s8;s9s12;s12;s11s14;s3s4s14;s6s10;s11s13s17;s16;s18;s6;d5;d6;s15;s17;s21;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;s26;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;6.3461,4.3663,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;6.0059,5.3067,0;-.8653,-.5013,0;7.3306,4.1908,0;1.9981,4.1641,0;4.0908,4.366,0;5.6657,6.247,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;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;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;4.4764,1.0252,0;2.6027,1.0123,0;2.1045,2.4317,0;.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;5.5357,5.1366,0;6.4761,5.4768,0;1.5057,4.2509,0;4.2608,4.8362,0;5.1734,6.3348,0; |
Duplicates | DB00860_t0 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00860_t0.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00860_t0.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00860_t0.sdf |