CompChem-Database: details for selected entry

ChEBI18238 (6906)

FormulaC53H80O4
MW781.21
InChIKeyYFPCPZJYSKOLNK-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms137
Number_Heavy_Atoms57
Number_Rings1
Number_Bonds137
Rotat_Bonds28
Unbranched_Chain3
Chiral_Centers0
ONatoms4
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors1
OpenEye_HB_Acceptors2
Lipinski_HB_Donors1
Lipinski_HB_Acceptors4
Lipinski_Violations2
XLogP30
XLogP8.52
logP16.039
PSA63.6
MR252.614
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-175.43194
PM7_Total_Energy_ev-8769.97347
PM7_Electronic_Energy_ev-131821.31079
PM7_Dipole_Debye4.57419
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.904
PM7_LUMO_Energy_ev-1.799
PM7_COSMO_Area_square_ang680.47
PM7_COSMO_Volue_cubic_ang1190.26
PM7_Electron_Affinity_ev1.799
PM7_Ionization_Energy_ev8.904
PM7_Energy_Gap_ev7.105
PM7_Global_Hardness_ev3.5525
PM7_Global_Softness_ev0.28149190710767064
PM7_Chemical_Potential_ev-5.3515
PM7_Electronigativity_ev5.3515
PM7_Back_Donation_Energy_ev-0.888125
PM7_Electrophilicity_ev4.030760344827586
OPENEYE_Name2-hydroxy-3-methoxy-6-methyl-5-[(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E},26~{E},30~{E})-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]-1,4-benzoquinone
SMILESC1(=C(C(=O)C(=C(C1=O)O)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C
Canonical_SMILESCOC1=C(O)C(=O)C(=C(C1=O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(CCC=C(C)C)/C)C)C)C)C)C)C)C)C
InChI1/C53H80O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,56H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3
InChI_3D1S/C53H80O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,56H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+
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DuplicatesChEBI18238
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18238.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18238.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18238.sdf