CHEMBL5199919 (2542913) |
Formula | C23H32O5 |
MW | 388.5 |
InChIKey | QNQMHSZRCJBPEG-HXTKINSTNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 60 |
Number_Heavy_Atoms | 28 |
Number_Rings | 4 |
Number_Bonds | 63 |
Rotat_Bonds | 5 |
Unbranched_Chain | 2 |
Chiral_Centers | 6 |
ONatoms | 5 |
HB_Donor | 1 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.77 |
logP | 4.2949 |
PSA | 80.67 |
MR | 106.26 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -227.27136 |
PM7_Total_Energy_ev | -4734.59448 |
PM7_Electronic_Energy_ev | -44261.62486 |
PM7_Dipole_Debye | 2.64988 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.645 |
PM7_LUMO_Energy_ev | -0.148 |
PM7_COSMO_Area_square_ang | 373.48 |
PM7_COSMO_Volue_cubic_ang | 477.5 |
PM7_Electron_Affinity_ev | 0.148 |
PM7_Ionization_Energy_ev | 9.645 |
PM7_Energy_Gap_ev | 9.497 |
PM7_Global_Hardness_ev | 4.7485 |
PM7_Global_Softness_ev | 0.21059281878487943 |
PM7_Chemical_Potential_ev | -4.8965 |
PM7_Electronigativity_ev | 4.8965 |
PM7_Back_Donation_Energy_ev | -1.187125 |
PM7_Electrophilicity_ev | 2.524556412551332 |
OPENEYE_Name | (1~{R},4~{S},5~{R},9~{S},10~{S},13~{S})-5,9-dimethyl-14-methylene-15-oxo-13-propanoyloxy-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid |
SMILES | C1(=C)C(=O)C23CCC4C(CCCC4(C2CCC1(C3)OC(=O)CC)C)(C(=O)O)C |
Canonical_SMILES | CCC(=O)O[C@@]12CC[C@@H]3[C@@](C1)(C(=O)C2=C)CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)O |
InChI | 1/C23H32O5/c1-5-17(24)28-23-12-8-16-20(3)9-6-10-21(4,19(26)27)15(20)7-11-22(16,13-23)18(25)14(23)2/h15-16H,2,5-13H2,1,3-4H3,(H,26,27)/f/h26H |
InChI_3D | 1S/C23H32O5/c1-5-17(24)28-23-12-8-16-20(3)9-6-10-21(4,19(26)27)15(20)7-11-22(16,13-23)18(25)14(23)2/h15-16H,2,5-13H2,1,3-4H3,(H,26,27)/t15-,16-,20+,21+,22+,23-/m0/s1 |
AuxInfo | 1/1/N:22,3,21,20,23,6,8,7,12,11,10,9,13,1,15,14,5,2,4,19,18,17,16,26,24,25,27,28/E:(26,27)/F:22,3,21,20,23,6,8,7,12,11,10,9,13,1,15,14,5,2,4,19,18,17,16,26,24,27,25,28/rA:60cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;;;;s7;s8;s6;s6;;s7;s8;s1s9s13;s2s10s13s14;s4s11s15;s12s14s15;s18;s19;;s5s22;d2;d4;d5;s4;s5s16;s3;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;/rC:-3.4702,4.0112,0;-3.4752,3.0056,0;-4.2926,4.58,0;-.7207,-1.7197,0;-1.9465,6.0052,0;.511,.8811,0;-1.0199,3.5012,0;-2.531,.8878,0;-1.5199,4.3728,0;-3.0338,1.7642,0;;.0042,1.767,0;-1.9252,3.4445,0;-1.5199,2.6351,0;-1.5226,.8832,0;-2.5255,4.3728,0;-2.531,2.6351,0;-1.0179,.0049,0;-1.0115,1.7642,0;-2.6641,-.5888,0;-2.0115,1.7628,0;-2.3101,7.9719,0;-2.1283,6.9886,0;-4.3028,2.4443,0;-1.4893,-2.3595,0;-1.0041,5.671,0;.2176,-2.0654,0;-2.7073,5.3561,0;-4.7446,4.3661,0;-4.2519,5.0784,0;.8951,1.2012,0;.8932,.5587,0;-.6363,3.8219,0;-.6372,3.1795,0;-2.4461,.3951,0;-3.0014,.7184,0;-1.6063,4.8653,0;-1.0497,4.5429,0;-3.4174,1.4435,0;-3.4165,2.0859,0;.4693,-.1724,0;-.0887,-.4921,0;-.0829,2.2594,0;.4743,1.9372,0;-1.5403,3.7636,0;-1.563,3.0998,0;-1.7689,2.2015,0;-1.0226,.8822,0;-2.4945,-1.0591,0;-2.8337,-.1184,0;-3.1345,-.7584,0;-2.0108,1.2628,0;-2.0122,2.2628,0;-2.5115,1.7622,0;-1.8184,8.0628,0;-2.401,8.4636,0;-2.8017,7.881,0;-1.6366,7.0794,0;-2.62,6.8977,0;.3025,-2.5581,0; |
Duplicates | CHEMBL5199919 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199919.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199919.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199919.sdf |