CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194219 (107502)

Formula C₂₁H₁₇O₁₀

MW 429.36

InChIKey GZICSZPUJIGKAM-ZUHUDMOFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.16

logP 0.2999

PSA 177.89

MR 105.646

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -403.20016

PM7_Total_Energy_ev -5763.54322

PM7_Electronic_Energy_ev -45129.19181

PM7_Dipole_Debye 10.97847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.392

PM7_LUMO_Energy_ev 1.238

PM7_COSMO_Area_square_ang 388.5

PM7_COSMO_Volue_cubic_ang 450.76

PM7_Electron_Affinity_ev -1.238

PM7_Ionization_Energy_ev 5.392

PM7_Energy_Gap_ev 6.63

PM7_Global_Hardness_ev 3.315

PM7_Global_Softness_ev 0.30165912518853694

PM7_Chemical_Potential_ev -2.077

PM7_Electronigativity_ev 2.077

PM7_Back_Donation_Energy_ev -0.82875

PM7_Electrophilicity_ev 0.6506680241327301

OPENEYE_Name 6-[(2~{S},3~{S},5~{R},6~{R})-3,5-dihydroxy-6-(hydroxymethyl)-4-oxo-tetrahydropyran-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-olate

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(=O)C(C(O4)CO)O)O)[O-])O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H](C(=O)[C@@H]1O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O

InChI 1/C21H18O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,20-23,25-27,29H,7H2/p-1/fC21H17O10/h25h/q-1

InChI_3D 1S/C21H18O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,20-23,25-27,29H,7H2/t14-,17-,20-,21+/m1/s1

AuxInfo 1/1/N:1,2,3,4,13,5,21,6,11,15,9,14,10,20,7,8,19,12,16,18,17,31,27,23,22,30,28,24,29,25,26/E:(1,2)(3,4)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s8;s5d7;s3d4;s7d8;;s6d13;s7s13;;s8;s16s17;s16;s19;s20;s9;d15;d16;s10s14;s17s20;s11;s12;s18;s19;s21;s1;s2;s3;s4;s5;s13;s17;s18;s19;s20;s21;s21;s27;s28;s29;s30;s31;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;0,1.0057,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-2.8428,.2389,0;-1.5143,-.8772,0;-1.8576,.0676,0;-3.4883,-.525,0;-3.145,-1.4697,0;-3.1528,-3.2197,0;-.8675,1.5031,0;2.5998,-1.5032,0;-3.1844,1.1787,0;2.6052,1.5109,0;-2.1562,-1.6506,0;6.9552,3.0005,0;.8675,-1.4978,0;-1.8601,1.8176,0;-5.0051,-1.3977,0;-3.1572,-4.2197,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;3.9084,-.2548,0;-1.1916,-1.2591,0;-1.3652,.1546,0;-3.8087,-.1412,0;-3.6376,-1.5553,0;-2.6528,-3.222,0;-3.6527,-3.2175,0;6.9563,3.5005,0;1.3004,-1.748,0;-2.2934,2.067,0;-5.4377,-1.1471,0;-2.7253,-4.4716,0;

Duplicates ChEBI194219

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194219.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194219.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194219.sdf

Formula	C₂₁H₁₇O₁₀
MW	429.36
InChIKey	GZICSZPUJIGKAM-ZUHUDMOFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.16
logP	0.2999
PSA	177.89
MR	105.646
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-403.20016
PM7_Total_Energy_ev	-5763.54322
PM7_Electronic_Energy_ev	-45129.19181
PM7_Dipole_Debye	10.97847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.392
PM7_LUMO_Energy_ev	1.238
PM7_COSMO_Area_square_ang	388.5
PM7_COSMO_Volue_cubic_ang	450.76
PM7_Electron_Affinity_ev	-1.238
PM7_Ionization_Energy_ev	5.392
PM7_Energy_Gap_ev	6.63
PM7_Global_Hardness_ev	3.315
PM7_Global_Softness_ev	0.30165912518853694
PM7_Chemical_Potential_ev	-2.077
PM7_Electronigativity_ev	2.077
PM7_Back_Donation_Energy_ev	-0.82875
PM7_Electrophilicity_ev	0.6506680241327301
OPENEYE_Name	6-[(2~{S},3~{S},5~{R},6~{R})-3,5-dihydroxy-6-(hydroxymethyl)-4-oxo-tetrahydropyran-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-olate
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(=O)C(C(O4)CO)O)O)[O-])O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H](C(=O)[C@@H]1O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O
InChI	1/C21H18O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,20-23,25-27,29H,7H2/p-1/fC21H17O10/h25h/q-1
InChI_3D	1S/C21H18O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,20-23,25-27,29H,7H2/t14-,17-,20-,21+/m1/s1
AuxInfo	1/1/N:1,2,3,4,13,5,21,6,11,15,9,14,10,20,7,8,19,12,16,18,17,31,27,23,22,30,28,24,29,25,26/E:(1,2)(3,4)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s8;s5d7;s3d4;s7d8;;s6d13;s7s13;;s8;s16s17;s16;s19;s20;s9;d15;d16;s10s14;s17s20;s11;s12;s18;s19;s21;s1;s2;s3;s4;s5;s13;s17;s18;s19;s20;s21;s21;s27;s28;s29;s30;s31;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;;0,1.0057,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-2.8428,.2389,0;-1.5143,-.8772,0;-1.8576,.0676,0;-3.4883,-.525,0;-3.145,-1.4697,0;-3.1528,-3.2197,0;-.8675,1.5031,0;2.5998,-1.5032,0;-3.1844,1.1787,0;2.6052,1.5109,0;-2.1562,-1.6506,0;6.9552,3.0005,0;.8675,-1.4978,0;-1.8601,1.8176,0;-5.0051,-1.3977,0;-3.1572,-4.2197,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;3.9084,-.2548,0;-1.1916,-1.2591,0;-1.3652,.1546,0;-3.8087,-.1412,0;-3.6376,-1.5553,0;-2.6528,-3.222,0;-3.6527,-3.2175,0;6.9563,3.5005,0;1.3004,-1.748,0;-2.2934,2.067,0;-5.4377,-1.1471,0;-2.7253,-4.4716,0;
Duplicates	ChEBI194219
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194219.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194219.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194219.sdf