CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177997_s0 (94200)

Formula C₂₀H₂₂O₉

MW 406.39

InChIKey QNJXAEVGLMVYJF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -0.38

logP 0.1525

PSA 160.07

MR 102.026

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -324.31526

PM7_Total_Energy_ev -5410.39772

PM7_Electronic_Energy_ev -41197.7763

PM7_Dipole_Debye 4.72618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.091

PM7_LUMO_Energy_ev -0.875

PM7_COSMO_Area_square_ang 402.09

PM7_COSMO_Volue_cubic_ang 453

PM7_Electron_Affinity_ev 0.875

PM7_Ionization_Energy_ev 9.091

PM7_Energy_Gap_ev 8.216

PM7_Global_Hardness_ev 4.108

PM7_Global_Softness_ev 0.24342745861733203

PM7_Chemical_Potential_ev -4.983

PM7_Electronigativity_ev 4.983

PM7_Back_Donation_Energy_ev -1.027

PM7_Electrophilicity_ev 3.0221870740019474

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{R})-2-[4-[(~{E})-2-(3,5-dihydroxyphenyl)vinyl]-3-hydroxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1cc(cc(c1C=Cc2cc(cc(c2)O)O)O)OC3C(C(C(C(O3)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)/C=C/c2cc(O)cc(c2)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-14-4-3-11(15(24)8-14)2-1-10-5-12(22)7-13(23)6-10/h1-8,16-27H,9H2

InChI_3D 1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-14-4-3-11(15(24)8-14)2-1-10-5-12(22)7-13(23)6-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19+,20-/m1/s1

AuxInfo 1/0/N:14,13,1,2,3,4,6,5,20,8,7,10,11,9,12,18,16,15,17,19,28,22,23,24,26,25,27,29,21/E:(5,6)(12,13)(22,23)/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;s2d5;s3d6;d4s6;s5d7;s7;s8w13;;s15;s15;s16;s17;s18;s18s19;s10;s11;s12;s15;s16;s17;s20;s9s19;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s18;s19;s20;s20;s22;s23;s24;s25;s26;s27;s28;/rC:3.5305,3.7227,0;2.5458,3.5487,0;7.1301,3.4744,0;6.8305,5.1834,0;2.8429,1.8392,0;8.4603,4.5884,0;4.1748,2.9511,0;6.4858,4.2392,0;2.1987,2.6108,0;8.1156,3.6442,0;7.8195,5.3628,0;3.8342,2.0054,0;5.1595,3.1252,0;5.5011,4.0651,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;0,2.0104,0;8.7565,2.8766,0;8.1625,6.3022,0;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;3.702,4.1924,0;2.2253,3.9325,0;6.9586,3.0047,0;6.5084,5.5658,0;2.6694,1.3703,0;8.953,4.6733,0;5.4811,2.7424,0;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;9.2491,2.9622,0;7.8415,6.6855,0;4.9677,1.3234,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI177997_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177997_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177997_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177997_s0.sdf

Formula	C₂₀H₂₂O₉
MW	406.39
InChIKey	QNJXAEVGLMVYJF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-0.38
logP	0.1525
PSA	160.07
MR	102.026
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-324.31526
PM7_Total_Energy_ev	-5410.39772
PM7_Electronic_Energy_ev	-41197.7763
PM7_Dipole_Debye	4.72618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.091
PM7_LUMO_Energy_ev	-0.875
PM7_COSMO_Area_square_ang	402.09
PM7_COSMO_Volue_cubic_ang	453
PM7_Electron_Affinity_ev	0.875
PM7_Ionization_Energy_ev	9.091
PM7_Energy_Gap_ev	8.216
PM7_Global_Hardness_ev	4.108
PM7_Global_Softness_ev	0.24342745861733203
PM7_Chemical_Potential_ev	-4.983
PM7_Electronigativity_ev	4.983
PM7_Back_Donation_Energy_ev	-1.027
PM7_Electrophilicity_ev	3.0221870740019474
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{R})-2-[4-[(~{E})-2-(3,5-dihydroxyphenyl)vinyl]-3-hydroxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(cc(c1C=Cc2cc(cc(c2)O)O)O)OC3C(C(C(C(O3)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)/C=C/c2cc(O)cc(c2)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-14-4-3-11(15(24)8-14)2-1-10-5-12(22)7-13(23)6-10/h1-8,16-27H,9H2
InChI_3D	1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-14-4-3-11(15(24)8-14)2-1-10-5-12(22)7-13(23)6-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19+,20-/m1/s1
AuxInfo	1/0/N:14,13,1,2,3,4,6,5,20,8,7,10,11,9,12,18,16,15,17,19,28,22,23,24,26,25,27,29,21/E:(5,6)(12,13)(22,23)/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;s2d5;s3d6;d4s6;s5d7;s7;s8w13;;s15;s15;s16;s17;s18;s18s19;s10;s11;s12;s15;s16;s17;s20;s9s19;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s18;s19;s20;s20;s22;s23;s24;s25;s26;s27;s28;/rC:3.5305,3.7227,0;2.5458,3.5487,0;7.1301,3.4744,0;6.8305,5.1834,0;2.8429,1.8392,0;8.4603,4.5884,0;4.1748,2.9511,0;6.4858,4.2392,0;2.1987,2.6108,0;8.1156,3.6442,0;7.8195,5.3628,0;3.8342,2.0054,0;5.1595,3.1252,0;5.5011,4.0651,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;0,2.0104,0;8.7565,2.8766,0;8.1625,6.3022,0;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;3.702,4.1924,0;2.2253,3.9325,0;6.9586,3.0047,0;6.5084,5.5658,0;2.6694,1.3703,0;8.953,4.6733,0;5.4811,2.7424,0;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;9.2491,2.9622,0;7.8415,6.6855,0;4.9677,1.3234,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI177997_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177997_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177997_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177997_s0.sdf