CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10556 (4752)

Formula C₂₈H₂₂O₆

MW 454.48

InChIKey FQWLMRXWKZGLFI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 5.6506

PSA 110.38

MR 130.245

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.78772

PM7_Total_Energy_ev -5506.97976

PM7_Electronic_Energy_ev -48403.57227

PM7_Dipole_Debye 3.11151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.995

PM7_LUMO_Energy_ev -0.472

PM7_COSMO_Area_square_ang 434.01

PM7_COSMO_Volue_cubic_ang 532.76

PM7_Electron_Affinity_ev 0.472

PM7_Ionization_Energy_ev 8.995

PM7_Energy_Gap_ev 8.523

PM7_Global_Hardness_ev 4.2615

PM7_Global_Softness_ev 0.23465915757362432

PM7_Chemical_Potential_ev -4.7335

PM7_Electronigativity_ev 4.7335

PM7_Back_Donation_Energy_ev -1.065375

PM7_Electrophilicity_ev 2.6288891528804412

OPENEYE_Name 5-[(2~{R},3~{R})-6-hydroxy-2-(4-hydroxyphenyl)-4-[(~{E})-2-(4-hydroxyphenyl)vinyl]-2,3-dihydrobenzofuran-3-yl]benzene-1,3-diol

SMILES c1cc(ccc1C=Cc2cc(cc3c2C(C(O3)c4ccc(cc4)O)c5cc(cc(c5)O)O)O)O

Canonical_SMILES Oc1ccc(cc1)/C=C/c1cc(O)cc2c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O2)c1ccc(cc1)O

InChI 1/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H

InChI_3D 1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m1/s1

AuxInfo 1/0/N:25,1,2,26,3,4,5,6,7,8,9,10,11,13,12,14,16,15,17,20,21,23,24,22,19,18,27,28,30,31,33,34,32,29/E:(2,3)(5,6)(7,8)(9,10)(12,13)(22,23)(31,32)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;;;s1d2;d9;s3d4;d10s11;s15;s12d18;s5d6;s7d8;s9d12;s10d13;d11s13;s14;s15w25;s17s18;s16s27;s19s28;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s26;s27;s28;s30;s31;s32;s33;s34;/rC:2.6,-3.4962,0;.865,-3.4953,0;4.3754,2.6509,0;5.5364,1.3617,0;2.5994,-4.5014,0;.8644,-4.5005,0;5.1223,3.3236,0;6.2834,2.0343,0;;4.2107,-2.1876,0;5.0806,-.6862,0;.868,1.5138,0;5.9459,-2.1901,0;1.7327,-2.9983,0;.868,-.4978,0;4.5862,1.6734,0;4.2093,-1.1876,0;1.736,-.0012,0;1.736,1.0058,0;1.7317,-5.0087,0;6.0801,3.0187,0;0,1.0058,0;5.0746,-2.6914,0;5.9533,-1.185,0;1.7332,-1.9983,0;.8675,-1.4978,0;2.6938,-.3125,0;3.2858,.5023,0;2.6938,1.3169,0;1.7312,-6.0087,0;6.8232,3.6879,0;-.8675,1.5032,0;5.0716,-3.6914,0;6.82,-.6863,0;3.0327,-3.2458,0;.4324,-3.2444,0;3.8996,2.8047,0;5.6397,.8725,0;3.0331,-4.7503,0;.4306,-4.749,0;5.0169,3.8124,0;6.7585,1.8785,0;-.4327,-.2506,0;3.7773,-2.4369,0;5.0799,-.1862,0;.868,2.0138,0;6.3778,-2.442,0;2.1664,-1.7485,0;.4343,-1.7476,0;2.4904,-.7693,0;3.6574,.1677,0;2.164,-6.2589,0;6.7192,4.177,0;-1.2998,1.252,0;5.5039,-3.9427,0;6.8208,-.1863,0;

Duplicates ChEBI10556;ChEBI76137;ChEBI76139;ChEBI76140;ChEBI76142;ChEBI76143;ChEBI76145;ChEBI76146

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10556.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10556.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10556.sdf

Formula	C₂₈H₂₂O₆
MW	454.48
InChIKey	FQWLMRXWKZGLFI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	5.6506
PSA	110.38
MR	130.245
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.78772
PM7_Total_Energy_ev	-5506.97976
PM7_Electronic_Energy_ev	-48403.57227
PM7_Dipole_Debye	3.11151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.995
PM7_LUMO_Energy_ev	-0.472
PM7_COSMO_Area_square_ang	434.01
PM7_COSMO_Volue_cubic_ang	532.76
PM7_Electron_Affinity_ev	0.472
PM7_Ionization_Energy_ev	8.995
PM7_Energy_Gap_ev	8.523
PM7_Global_Hardness_ev	4.2615
PM7_Global_Softness_ev	0.23465915757362432
PM7_Chemical_Potential_ev	-4.7335
PM7_Electronigativity_ev	4.7335
PM7_Back_Donation_Energy_ev	-1.065375
PM7_Electrophilicity_ev	2.6288891528804412
OPENEYE_Name	5-[(2~{R},3~{R})-6-hydroxy-2-(4-hydroxyphenyl)-4-[(~{E})-2-(4-hydroxyphenyl)vinyl]-2,3-dihydrobenzofuran-3-yl]benzene-1,3-diol
SMILES	c1cc(ccc1C=Cc2cc(cc3c2C(C(O3)c4ccc(cc4)O)c5cc(cc(c5)O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)/C=C/c1cc(O)cc2c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O2)c1ccc(cc1)O
InChI	1/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H
InChI_3D	1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m1/s1
AuxInfo	1/0/N:25,1,2,26,3,4,5,6,7,8,9,10,11,13,12,14,16,15,17,20,21,23,24,22,19,18,27,28,30,31,33,34,32,29/E:(2,3)(5,6)(7,8)(9,10)(12,13)(22,23)(31,32)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;;;s1d2;d9;s3d4;d10s11;s15;s12d18;s5d6;s7d8;s9d12;s10d13;d11s13;s14;s15w25;s17s18;s16s27;s19s28;s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s26;s27;s28;s30;s31;s32;s33;s34;/rC:2.6,-3.4962,0;.865,-3.4953,0;4.3754,2.6509,0;5.5364,1.3617,0;2.5994,-4.5014,0;.8644,-4.5005,0;5.1223,3.3236,0;6.2834,2.0343,0;;4.2107,-2.1876,0;5.0806,-.6862,0;.868,1.5138,0;5.9459,-2.1901,0;1.7327,-2.9983,0;.868,-.4978,0;4.5862,1.6734,0;4.2093,-1.1876,0;1.736,-.0012,0;1.736,1.0058,0;1.7317,-5.0087,0;6.0801,3.0187,0;0,1.0058,0;5.0746,-2.6914,0;5.9533,-1.185,0;1.7332,-1.9983,0;.8675,-1.4978,0;2.6938,-.3125,0;3.2858,.5023,0;2.6938,1.3169,0;1.7312,-6.0087,0;6.8232,3.6879,0;-.8675,1.5032,0;5.0716,-3.6914,0;6.82,-.6863,0;3.0327,-3.2458,0;.4324,-3.2444,0;3.8996,2.8047,0;5.6397,.8725,0;3.0331,-4.7503,0;.4306,-4.749,0;5.0169,3.8124,0;6.7585,1.8785,0;-.4327,-.2506,0;3.7773,-2.4369,0;5.0799,-.1862,0;.868,2.0138,0;6.3778,-2.442,0;2.1664,-1.7485,0;.4343,-1.7476,0;2.4904,-.7693,0;3.6574,.1677,0;2.164,-6.2589,0;6.7192,4.177,0;-1.2998,1.252,0;5.5039,-3.9427,0;6.8208,-.1863,0;
Duplicates	ChEBI10556;ChEBI76137;ChEBI76139;ChEBI76140;ChEBI76142;ChEBI76143;ChEBI76145;ChEBI76146
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10556.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10556.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10556.sdf