CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185600 (100214)

Formula C₂₆H₂₈O₆

MW 436.5

InChIKey RMFBGIVQEFNLAE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 5.3814

PSA 78.13

MR 124.041

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.36291

PM7_Total_Energy_ev -5343.24328

PM7_Electronic_Energy_ev -48195.606

PM7_Dipole_Debye 5.95648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.383

PM7_LUMO_Energy_ev -0.277

PM7_COSMO_Area_square_ang 434.32

PM7_COSMO_Volue_cubic_ang 513.74

PM7_Electron_Affinity_ev 0.277

PM7_Ionization_Energy_ev 8.383

PM7_Energy_Gap_ev 8.106

PM7_Global_Hardness_ev 4.053

PM7_Global_Softness_ev 0.2467308166790032

PM7_Chemical_Potential_ev -4.33

PM7_Electronigativity_ev 4.33

PM7_Back_Donation_Energy_ev -1.01325

PM7_Electrophilicity_ev 2.3129657044164817

OPENEYE_Name 5-(4-hydroxy-3-methoxy-phenyl)-10,10,16,16-tetramethyl-3,9,15-trioxatetracyclo[12.4.0.0^{2,7}.0^{8,13}]octadeca-1(14),2(7),4,8(13)-tetraen-6-one

SMILES c1cc(c(cc1c2coc3c(c2=O)c4c(c5c3CCC(O5)(C)C)CCC(O4)(C)C)OC)O

Canonical_SMILES COc1cc(ccc1O)c1coc2c(c1=O)c1OC(C)(C)CCc1c1c2CCC(O1)(C)C

InChI 1/C26H28O6/c1-25(2)10-8-15-22(31-25)16-9-11-26(3,4)32-24(16)20-21(28)17(13-30-23(15)20)14-6-7-18(27)19(12-14)29-5/h6-7,12-13,27H,8-11H2,1-5H3

InChI_3D 1S/C26H28O6/c1-25(2)10-8-15-22(31-25)16-9-11-26(3,4)32-24(16)20-21(28)17(13-30-23(15)20)14-6-7-18(27)19(12-14)29-5/h6-7,12-13,27H,8-11H2,1-5H3

AuxInfo 1/0/N:22,23,24,25,26,1,2,16,17,18,19,3,13,4,6,7,14,11,12,5,15,10,8,9,20,21,31,27,32,28,30,29/E:(1,2)(3,4)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;d5s6;s5d7;d6s7;s2;s3d11;;s4d13;s5s14;s6;s7;s16;s17;s18;s19;s20;s20;s21;s21;;d15;s8s13;s9s21;s10s20;s11;s12s26;s1;s2;s3;s13;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s31;/rC:6.0872,1.5106,0;6.9539,2.0094,0;5.2174,3.012,0;5.2189,2.0068,0;3.4864,-.005,0;1.749,-.0019,0;2.6161,-1.5133,0;2.615,.4982,0;3.4901,-1.0124,0;1.7461,-1.013,0;6.9524,3.0146,0;6.0842,3.521,0;3.4771,2.0051,0;4.3544,1.5042,0;4.3555,.4981,0;.8762,.5038,0;2.6142,-2.5184,0;;3.4854,-3.0237,0;.002,-1.0149,0;4.3602,-2.5166,0;-.5925,-2.6608,0;-1.7221,-.7148,0;6.083,-2.2091,0;4.9619,-4.1599,0;6.9479,5.0223,0;5.2221,-.0009,0;2.6117,1.4991,0;4.3579,-1.5132,0;.8756,-1.5161,0;7.8192,3.5133,0;6.0827,4.521,0;6.0879,1.0106,0;7.387,1.7594,0;4.7833,3.26,0;3.4745,2.5051,0;.5555,.8874,0;1.1982,.8863,0;2.4423,-2.9879,0;2.122,-2.4306,0;-.4923,-.0872,0;-.1708,.4699,0;3.807,-3.4066,0;3.1637,-3.4065,0;-.1222,-2.8307,0;-.7623,-3.1311,0;-1.0627,-2.491,0;-1.8078,-1.2074,0;-1.6364,-.2222,0;-2.2147,-.6291,0;5.9951,-1.7169,0;6.1708,-2.7013,0;6.5752,-2.1212,0;5.4314,-3.988,0;4.4924,-4.3318,0;5.1338,-4.6294,0;7.1986,4.5896,0;6.6973,5.4549,0;7.3806,5.2729,0;8.2518,3.2627,0;

Duplicates ChEBI185600

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185600.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185600.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185600.sdf

Formula	C₂₆H₂₈O₆
MW	436.5
InChIKey	RMFBGIVQEFNLAE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	5.3814
PSA	78.13
MR	124.041
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.36291
PM7_Total_Energy_ev	-5343.24328
PM7_Electronic_Energy_ev	-48195.606
PM7_Dipole_Debye	5.95648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.383
PM7_LUMO_Energy_ev	-0.277
PM7_COSMO_Area_square_ang	434.32
PM7_COSMO_Volue_cubic_ang	513.74
PM7_Electron_Affinity_ev	0.277
PM7_Ionization_Energy_ev	8.383
PM7_Energy_Gap_ev	8.106
PM7_Global_Hardness_ev	4.053
PM7_Global_Softness_ev	0.2467308166790032
PM7_Chemical_Potential_ev	-4.33
PM7_Electronigativity_ev	4.33
PM7_Back_Donation_Energy_ev	-1.01325
PM7_Electrophilicity_ev	2.3129657044164817
OPENEYE_Name	5-(4-hydroxy-3-methoxy-phenyl)-10,10,16,16-tetramethyl-3,9,15-trioxatetracyclo[12.4.0.0^{2,7}.0^{8,13}]octadeca-1(14),2(7),4,8(13)-tetraen-6-one
SMILES	c1cc(c(cc1c2coc3c(c2=O)c4c(c5c3CCC(O5)(C)C)CCC(O4)(C)C)OC)O
Canonical_SMILES	COc1cc(ccc1O)c1coc2c(c1=O)c1OC(C)(C)CCc1c1c2CCC(O1)(C)C
InChI	1/C26H28O6/c1-25(2)10-8-15-22(31-25)16-9-11-26(3,4)32-24(16)20-21(28)17(13-30-23(15)20)14-6-7-18(27)19(12-14)29-5/h6-7,12-13,27H,8-11H2,1-5H3
InChI_3D	1S/C26H28O6/c1-25(2)10-8-15-22(31-25)16-9-11-26(3,4)32-24(16)20-21(28)17(13-30-23(15)20)14-6-7-18(27)19(12-14)29-5/h6-7,12-13,27H,8-11H2,1-5H3
AuxInfo	1/0/N:22,23,24,25,26,1,2,16,17,18,19,3,13,4,6,7,14,11,12,5,15,10,8,9,20,21,31,27,32,28,30,29/E:(1,2)(3,4)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;d5s6;s5d7;d6s7;s2;s3d11;;s4d13;s5s14;s6;s7;s16;s17;s18;s19;s20;s20;s21;s21;;d15;s8s13;s9s21;s10s20;s11;s12s26;s1;s2;s3;s13;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s31;/rC:6.0872,1.5106,0;6.9539,2.0094,0;5.2174,3.012,0;5.2189,2.0068,0;3.4864,-.005,0;1.749,-.0019,0;2.6161,-1.5133,0;2.615,.4982,0;3.4901,-1.0124,0;1.7461,-1.013,0;6.9524,3.0146,0;6.0842,3.521,0;3.4771,2.0051,0;4.3544,1.5042,0;4.3555,.4981,0;.8762,.5038,0;2.6142,-2.5184,0;;3.4854,-3.0237,0;.002,-1.0149,0;4.3602,-2.5166,0;-.5925,-2.6608,0;-1.7221,-.7148,0;6.083,-2.2091,0;4.9619,-4.1599,0;6.9479,5.0223,0;5.2221,-.0009,0;2.6117,1.4991,0;4.3579,-1.5132,0;.8756,-1.5161,0;7.8192,3.5133,0;6.0827,4.521,0;6.0879,1.0106,0;7.387,1.7594,0;4.7833,3.26,0;3.4745,2.5051,0;.5555,.8874,0;1.1982,.8863,0;2.4423,-2.9879,0;2.122,-2.4306,0;-.4923,-.0872,0;-.1708,.4699,0;3.807,-3.4066,0;3.1637,-3.4065,0;-.1222,-2.8307,0;-.7623,-3.1311,0;-1.0627,-2.491,0;-1.8078,-1.2074,0;-1.6364,-.2222,0;-2.2147,-.6291,0;5.9951,-1.7169,0;6.1708,-2.7013,0;6.5752,-2.1212,0;5.4314,-3.988,0;4.4924,-4.3318,0;5.1338,-4.6294,0;7.1986,4.5896,0;6.6973,5.4549,0;7.3806,5.2729,0;8.2518,3.2627,0;
Duplicates	ChEBI185600
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185600.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185600.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185600.sdf