CompChem-Database: details for selected entry

ChEBI187254_s0 (101692)

FormulaC56H94O7
MW879.35
InChIKeySEGFCTPYGUWVIP-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms157
Number_Heavy_Atoms63
Number_Rings5
Number_Bonds161
Rotat_Bonds30
Unbranched_Chain21
Chiral_Centers14
ONatoms7
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors3
Lipinski_HB_Acceptors7
Lipinski_Violations2
XLogP30
XLogP14
logP13.1597
PSA105.45
MR265.26
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-410.10927
PM7_Total_Energy_ev-10216.696
PM7_Electronic_Energy_ev-159094.3202
PM7_Dipole_Debye3.46648
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.115
PM7_LUMO_Energy_ev0.913
PM7_COSMO_Area_square_ang785.99
PM7_COSMO_Volue_cubic_ang1274.68
PM7_Electron_Affinity_ev-0.913
PM7_Ionization_Energy_ev9.115
PM7_Energy_Gap_ev10.028
PM7_Global_Hardness_ev5.014
PM7_Global_Softness_ev0.1994415636218588
PM7_Chemical_Potential_ev-4.101
PM7_Electronigativity_ev4.101
PM7_Back_Donation_Energy_ev-1.2535
PM7_Electrophilicity_ev1.6771241523733547
OPENEYE_Name[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[[(3~{S},8~{S},9~{R},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(1~{R},4~{R})-1,4,5-trimethylhexyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (13~{Z},16~{Z},19~{Z})-docosa-13,16,19-trienoate
SMILESC1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCC(C)C(C)C)C)C)OC5C(C(C(C(O5)COC(=O)CCCCCCCCCCCC=CCC=CCC=CCC)O)O)O
Canonical_SMILESCC/C=CC/C=CC/C=CCCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H](CC[C@H](C(C)C)C)C)C)C2)C)[C@H]([C@H]([C@@H]1O)O)O
InChI1/C56H94O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-50(57)61-39-49-51(58)52(59)53(60)54(63-49)62-44-34-36-55(6)43(38-44)30-31-45-47-33-32-46(56(47,7)37-35-48(45)55)42(5)29-28-41(4)40(2)3/h9-10,12-13,15-16,30,40-42,44-49,51-54,58-60H,8,11,14,17-29,31-39H2,1-7H3
InChI_3D1S/C56H94O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-50(57)61-39-49-51(58)52(59)53(60)54(63-49)62-44-34-36-55(6)43(38-44)30-31-45-47-33-32-46(56(47,7)37-35-48(45)55)42(5)29-28-41(4)40(2)3/h9-10,12-13,15-16,30,40-42,44-49,51-54,58-60H,8,11,14,17-29,31-39H2,1-7H3/b10-9-,13-12-,16-15-/t41-,42-,44+,45+,46-,47+,48-,49+,51-,52+,53+,54-,55+,56-/m1/s1
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DuplicatesChEBI187254_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187254_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187254_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187254_s0.sdf