CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191686 (105458)

Formula C₂₁H₂₂O₉

MW 418.4

InChIKey XQWFHGOIUZFQPJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 0.41

logP 0.1726

PSA 156.91

MR 104.44

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -315.25538

PM7_Total_Energy_ev -5533.03104

PM7_Electronic_Energy_ev -42303.97559

PM7_Dipole_Debye 2.47191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.346

PM7_LUMO_Energy_ev -0.997

PM7_COSMO_Area_square_ang 418.04

PM7_COSMO_Volue_cubic_ang 472.12

PM7_Electron_Affinity_ev 0.997

PM7_Ionization_Energy_ev 9.346

PM7_Energy_Gap_ev 8.349

PM7_Global_Hardness_ev 4.1745

PM7_Global_Softness_ev 0.23954964666427117

PM7_Chemical_Potential_ev -5.1715

PM7_Electronigativity_ev 5.1715

PM7_Back_Donation_Energy_ev -1.043625

PM7_Electrophilicity_ev 3.2033072523655526

OPENEYE_Name (~{E})-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]prop-2-en-1-one

SMILES c1cc(ccc1C=CC(=O)c2ccc(cc2O)OC3C(C(C(C(O3)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)C(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,17-23,25-28H,10H2

InChI_3D 1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m1/s1

AuxInfo 1/0/N:1,2,13,4,5,6,3,14,7,21,8,10,11,9,15,12,19,17,16,18,20,29,24,22,25,27,26,28,30,23/E:(1,2)(4,5)/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;w13;s9s14;;s16;s16;s17;s18;s19;d15;s19s20;s10;s12;s16;s17;s18;s21;s11s20;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s17;s18;s19;s20;s21;s21;s24;s25;s26;s27;s28;s29;/rC:7.8126,5.3503,0;6.182,5.9429,0;3.5305,3.7227,0;8.156,6.295,0;6.5254,6.8877,0;2.5458,3.5487,0;2.8429,1.8392,0;6.8274,5.179,0;4.1748,2.9511,0;7.5141,7.0685,0;2.1987,2.6108,0;3.8342,2.0054,0;6.4858,4.2392,0;5.5011,4.0651,0;5.1595,3.1252,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;5.8026,2.3595,0;0,2.0104,0;7.8557,8.0084,0;4.4751,1.2378,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;8.1337,4.967,0;5.6898,5.8552,0;3.702,4.1924,0;8.6486,6.3806,0;6.2026,7.2696,0;2.2253,3.9325,0;2.6694,1.3703,0;6.8074,3.8563,0;5.1795,4.448,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;8.348,8.0954,0;4.9677,1.3234,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI191686

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191686.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191686.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191686.sdf

Formula	C₂₁H₂₂O₉
MW	418.4
InChIKey	XQWFHGOIUZFQPJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	0.41
logP	0.1726
PSA	156.91
MR	104.44
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-315.25538
PM7_Total_Energy_ev	-5533.03104
PM7_Electronic_Energy_ev	-42303.97559
PM7_Dipole_Debye	2.47191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.346
PM7_LUMO_Energy_ev	-0.997
PM7_COSMO_Area_square_ang	418.04
PM7_COSMO_Volue_cubic_ang	472.12
PM7_Electron_Affinity_ev	0.997
PM7_Ionization_Energy_ev	9.346
PM7_Energy_Gap_ev	8.349
PM7_Global_Hardness_ev	4.1745
PM7_Global_Softness_ev	0.23954964666427117
PM7_Chemical_Potential_ev	-5.1715
PM7_Electronigativity_ev	5.1715
PM7_Back_Donation_Energy_ev	-1.043625
PM7_Electrophilicity_ev	3.2033072523655526
OPENEYE_Name	(~{E})-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]prop-2-en-1-one
SMILES	c1cc(ccc1C=CC(=O)c2ccc(cc2O)OC3C(C(C(C(O3)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)C(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,17-23,25-28H,10H2
InChI_3D	1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m1/s1
AuxInfo	1/0/N:1,2,13,4,5,6,3,14,7,21,8,10,11,9,15,12,19,17,16,18,20,29,24,22,25,27,26,28,30,23/E:(1,2)(4,5)/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;w13;s9s14;;s16;s16;s17;s18;s19;d15;s19s20;s10;s12;s16;s17;s18;s21;s11s20;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s17;s18;s19;s20;s21;s21;s24;s25;s26;s27;s28;s29;/rC:7.8126,5.3503,0;6.182,5.9429,0;3.5305,3.7227,0;8.156,6.295,0;6.5254,6.8877,0;2.5458,3.5487,0;2.8429,1.8392,0;6.8274,5.179,0;4.1748,2.9511,0;7.5141,7.0685,0;2.1987,2.6108,0;3.8342,2.0054,0;6.4858,4.2392,0;5.5011,4.0651,0;5.1595,3.1252,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;5.8026,2.3595,0;0,2.0104,0;7.8557,8.0084,0;4.4751,1.2378,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;8.1337,4.967,0;5.6898,5.8552,0;3.702,4.1924,0;8.6486,6.3806,0;6.2026,7.2696,0;2.2253,3.9325,0;2.6694,1.3703,0;6.8074,3.8563,0;5.1795,4.448,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;8.348,8.0954,0;4.9677,1.3234,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI191686
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191686.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191686.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191686.sdf