CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179868 (95789)

Formula C₂₁H₂₂O₁₁

MW 450.4

InChIKey XGEYXJDOVMEJNG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.69

logP -0.4162

PSA 197.37

MR 108.486

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -387.44742

PM7_Total_Energy_ev -6123.11627

PM7_Electronic_Energy_ev -47844.9903

PM7_Dipole_Debye 1.46841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -1.212

PM7_COSMO_Area_square_ang 434.13

PM7_COSMO_Volue_cubic_ang 491.32

PM7_Electron_Affinity_ev 1.212

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 7.804

PM7_Global_Hardness_ev 3.902

PM7_Global_Softness_ev 0.25627883136852897

PM7_Chemical_Potential_ev -5.114

PM7_Electronigativity_ev 5.114

PM7_Back_Donation_Energy_ev -0.9755

PM7_Electrophilicity_ev 3.3512296258329064

OPENEYE_Name (~{E})-3-(3,4-dihydroxyphenyl)-1-[2,3-dihydroxy-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(c(cc1C=CC(=O)c2ccc(c(c2O)O)OC3C(C(C(C(O3)CO)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(c(c2O)O)C(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2

InChI_3D 1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1

AuxInfo 1/0/N:13,1,2,14,3,4,5,21,6,7,15,8,10,9,19,11,12,17,16,18,20,31,22,24,25,26,27,29,28,30,32,23/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1d5;s2;s3;s4;s5d8;d7;d9s11;s6;w13;s7s14;;s16;s16;s17;s18;s19;d15;s19s20;s8;s10;s11;s12;s16;s17;s18;s21;s9s20;s1;s2;s3;s4;s5;s13;s14;s16;s17;s18;s19;s20;s21;s21;s24;s25;s26;s27;s28;s29;s30;s31;/rC:8.4079,1.8945,0;3.825,2.0061,0;9.0477,1.1259,0;2.8395,1.8364,0;7.0712,.7883,0;7.4214,1.7305,0;4.1762,2.9424,0;8.6974,.1837,0;2.1987,2.6108,0;7.7074,.0102,0;3.5354,3.7169,0;2.5434,3.555,0;6.7851,2.5019,0;5.7988,2.3365,0;5.1625,3.1078,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;5.5123,4.0447,0;0,2.0104,0;9.3372,-.5848,0;7.3589,-.9272,0;3.8867,4.6532,0;1.9059,4.3255,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;8.5822,2.3632,0;4.1438,1.6209,0;9.5406,1.2101,0;2.666,1.3674,0;6.5779,.7064,0;6.96,2.9703,0;5.6239,1.8681,0;-.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;9.8299,-.5,0;7.6776,-1.3124,0;3.5691,5.0393,0;1.4129,4.242,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI179868

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179868.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179868.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179868.sdf

Formula	C₂₁H₂₂O₁₁
MW	450.4
InChIKey	XGEYXJDOVMEJNG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.69
logP	-0.4162
PSA	197.37
MR	108.486
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-387.44742
PM7_Total_Energy_ev	-6123.11627
PM7_Electronic_Energy_ev	-47844.9903
PM7_Dipole_Debye	1.46841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-1.212
PM7_COSMO_Area_square_ang	434.13
PM7_COSMO_Volue_cubic_ang	491.32
PM7_Electron_Affinity_ev	1.212
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	7.804
PM7_Global_Hardness_ev	3.902
PM7_Global_Softness_ev	0.25627883136852897
PM7_Chemical_Potential_ev	-5.114
PM7_Electronigativity_ev	5.114
PM7_Back_Donation_Energy_ev	-0.9755
PM7_Electrophilicity_ev	3.3512296258329064
OPENEYE_Name	(~{E})-3-(3,4-dihydroxyphenyl)-1-[2,3-dihydroxy-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(c(cc1C=CC(=O)c2ccc(c(c2O)O)OC3C(C(C(C(O3)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(c(c2O)O)C(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2
InChI_3D	1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1
AuxInfo	1/0/N:13,1,2,14,3,4,5,21,6,7,15,8,10,9,19,11,12,17,16,18,20,31,22,24,25,26,27,29,28,30,32,23/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1d5;s2;s3;s4;s5d8;d7;d9s11;s6;w13;s7s14;;s16;s16;s17;s18;s19;d15;s19s20;s8;s10;s11;s12;s16;s17;s18;s21;s9s20;s1;s2;s3;s4;s5;s13;s14;s16;s17;s18;s19;s20;s21;s21;s24;s25;s26;s27;s28;s29;s30;s31;/rC:8.4079,1.8945,0;3.825,2.0061,0;9.0477,1.1259,0;2.8395,1.8364,0;7.0712,.7883,0;7.4214,1.7305,0;4.1762,2.9424,0;8.6974,.1837,0;2.1987,2.6108,0;7.7074,.0102,0;3.5354,3.7169,0;2.5434,3.555,0;6.7851,2.5019,0;5.7988,2.3365,0;5.1625,3.1078,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;5.5123,4.0447,0;0,2.0104,0;9.3372,-.5848,0;7.3589,-.9272,0;3.8867,4.6532,0;1.9059,4.3255,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;8.5822,2.3632,0;4.1438,1.6209,0;9.5406,1.2101,0;2.666,1.3674,0;6.5779,.7064,0;6.96,2.9703,0;5.6239,1.8681,0;-.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;9.8299,-.5,0;7.6776,-1.3124,0;3.5691,5.0393,0;1.4129,4.242,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI179868
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179868.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179868.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179868.sdf