CompChem-Database: details for selected entry

ChEBI188332_t1 (102677)

FormulaC52H76O5
MW781.17
InChIKeyZJTXAXIBLVAEFO-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms57
Number_Rings2
Number_Bonds134
Rotat_Bonds24
Unbranched_Chain11
Chiral_Centers4
ONatoms5
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP13.32
logP12.8824
PSA83.83
MR245.925
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-189.35682
PM7_Total_Energy_ev-8888.63387
PM7_Electronic_Energy_ev-105904.51341
PM7_Dipole_Debye2.75099
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.984
PM7_LUMO_Energy_ev-0.922
PM7_COSMO_Area_square_ang870.64
PM7_COSMO_Volue_cubic_ang1098.93
PM7_Electron_Affinity_ev0.922
PM7_Ionization_Energy_ev7.984
PM7_Energy_Gap_ev7.062
PM7_Global_Hardness_ev3.531
PM7_Global_Softness_ev0.2832058906825262
PM7_Chemical_Potential_ev-4.453
PM7_Electronigativity_ev4.453
PM7_Back_Donation_Energy_ev-0.88275
PM7_Electrophilicity_ev2.807874398187482
OPENEYE_Name[(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E})-17-[(1~{R},4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohex-2-en-1-yl]-2-[(2~{Z})-2-[(4~{R},6~{R})-4-hydroxy-2,2,6-trimethyl-cyclohexylidene]acetyl]-6,11,15-trimethyl-heptadeca-2,4,6,8,10,12,14,16-octaenyl] (~{E})-dodec-2-enoate
SMILESC1=C(C(C(CC1O)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C(=O)C=C2C(CC(CC2(C)C)O)C)COC(=O)C=CCCCCCCCCC)C)C)C)C
Canonical_SMILESCCCCCCCCC/C=C/C(=O)OC/C(=CC=CC(=CC=CC=C(C=CC=C(C=C[C@H]1C(=C[C@@H](CC1(C)C)O)C)/C)/C)C)/C(=O)/C=C1/[C@H](C)C[C@H](CC1(C)C)O
InChI1/C52H76O5/c1-11-12-13-14-15-16-17-18-19-30-50(56)57-38-44(49(55)35-48-43(6)34-46(54)37-52(48,9)10)29-23-28-40(3)25-21-20-24-39(2)26-22-27-41(4)31-32-47-42(5)33-45(53)36-51(47,7)8/h19-33,35,43,45-47,53-54H,11-18,34,36-38H2,1-10H3
InChI_3D1S/C52H76O5/c1-11-12-13-14-15-16-17-18-19-30-50(56)57-38-44(49(55)35-48-43(6)34-46(54)37-52(48,9)10)29-23-28-40(3)25-21-20-24-39(2)26-22-27-41(4)31-32-47-42(5)33-45(53)36-51(47,7)8/h19-33,35,43,45-47,53-54H,11-18,34,36-38H2,1-10H3/b21-20+,26-22+,28-23+,30-19+,32-31+,39-24+,40-25+,41-27+,44-29+,48-35-/t43-,45+,46-,47+/m1/s1
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DuplicatesChEBI188332_t1
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188332_t1.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188332_t1.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188332_t1.sdf