CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185250 (2527011)

Formula C₂₂H₁₇FO₁₀

MW 460.37

InChIKey YQENYJJVFTVMML-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.44

logP 2.6667

PSA 177.14

MR 110

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -392.31538

PM7_Total_Energy_ev -6349.72338

PM7_Electronic_Energy_ev -51499.02594

PM7_Dipole_Debye 2.92939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.251

PM7_LUMO_Energy_ev -0.9

PM7_COSMO_Area_square_ang 402.15

PM7_COSMO_Volue_cubic_ang 482.62

PM7_Electron_Affinity_ev 0.9

PM7_Ionization_Energy_ev 9.251

PM7_Energy_Gap_ev 8.351

PM7_Global_Hardness_ev 4.1755

PM7_Global_Softness_ev 0.23949227637408693

PM7_Chemical_Potential_ev -5.0755

PM7_Electronigativity_ev 5.0755

PM7_Back_Donation_Energy_ev -1.043875

PM7_Electrophilicity_ev 3.0847443719315053

OPENEYE_Name [(2~{S},3~{R})-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 2-fluoro-4,5-dihydroxy-benzoate

SMILES c1c(c(cc(c1O)O)F)C(=O)OC2Cc3c(cc(cc3O)O)OC2c4cc(c(c(c4)O)O)O

Canonical_SMILES Oc1cc(O)c2c(c1)O[C@H]([C@@H](C2)OC(=O)c1cc(O)c(cc1F)O)c1cc(O)c(c(c1)O)O

InChI 1/C22H17FO10/c23-12-7-15(27)14(26)5-10(12)22(31)33-19-6-11-13(25)3-9(24)4-18(11)32-21(19)8-1-16(28)20(30)17(29)2-8/h1-5,7,19,21,24-30H,6H2

InChI_3D 1S/C22H17FO10/c23-12-7-15(27)14(26)5-10(12)22(31)33-19-6-11-13(25)3-9(24)4-18(11)32-21(19)8-1-16(28)20(30)17(29)2-8/h1-5,7,19,21,24-30H,6H2/t19-,21+/m1/s1

AuxInfo 1/0/N:2,3,5,4,1,20,6,8,14,7,9,18,15,11,16,12,13,10,22,17,21,19,33,28,29,25,30,26,27,31,23,24,32/E:(1,2)(16,17)(28,29)/rA:50cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOFHHHHHHHHHHHHHHHHH/rB:;;;;;d1;d2s3;;d4s9;s1;s2;d3;s4d5;s5d9;s6d11;d12s13;d6s7;s7;s9;s8;s20s21;d19;s10s21;s11;s12;s13;s14;s15;s16;s17;s19s22;s18;s1;s2;s3;s4;s5;s6;s20;s20;s21;s22;s25;s26;s27;s28;s29;s30;s31;/rC:7.1696,.6453,0;3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;;8.4573,-.8917,0;6.8265,-.2995,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;8.1548,.8168,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;.868,-.4978,0;8.8004,.0531,0;4.5146,3.8295,0;7.4686,-1.0728,0;5.8413,-.471,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;5.4972,-1.4099,0;2.6052,1.5109,0;8.4961,1.7568,0;2.8823,4.4176,0;6.1398,3.2221,0;-.8675,1.5031,0;.8675,-1.4978,0;9.7848,.2289,0;4.8591,4.7683,0;5.2002,.2965,0;7.1272,-2.0128,0;6.8484,1.0286,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;-.4327,-.2506,0;8.7801,-1.2736,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;8.9884,1.844,0;2.3899,4.3307,0;6.3135,3.691,0;-1.2998,1.2518,0;1.3004,-1.748,0;10.107,-.1534,0;4.5388,5.1521,0;

Duplicates CHEMBL5185250

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185250.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185250.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185250.sdf

Formula	C₂₂H₁₇FO₁₀
MW	460.37
InChIKey	YQENYJJVFTVMML-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.44
logP	2.6667
PSA	177.14
MR	110
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-392.31538
PM7_Total_Energy_ev	-6349.72338
PM7_Electronic_Energy_ev	-51499.02594
PM7_Dipole_Debye	2.92939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.251
PM7_LUMO_Energy_ev	-0.9
PM7_COSMO_Area_square_ang	402.15
PM7_COSMO_Volue_cubic_ang	482.62
PM7_Electron_Affinity_ev	0.9
PM7_Ionization_Energy_ev	9.251
PM7_Energy_Gap_ev	8.351
PM7_Global_Hardness_ev	4.1755
PM7_Global_Softness_ev	0.23949227637408693
PM7_Chemical_Potential_ev	-5.0755
PM7_Electronigativity_ev	5.0755
PM7_Back_Donation_Energy_ev	-1.043875
PM7_Electrophilicity_ev	3.0847443719315053
OPENEYE_Name	[(2~{S},3~{R})-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 2-fluoro-4,5-dihydroxy-benzoate
SMILES	c1c(c(cc(c1O)O)F)C(=O)OC2Cc3c(cc(cc3O)O)OC2c4cc(c(c(c4)O)O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)O[C@H]([C@@H](C2)OC(=O)c1cc(O)c(cc1F)O)c1cc(O)c(c(c1)O)O
InChI	1/C22H17FO10/c23-12-7-15(27)14(26)5-10(12)22(31)33-19-6-11-13(25)3-9(24)4-18(11)32-21(19)8-1-16(28)20(30)17(29)2-8/h1-5,7,19,21,24-30H,6H2
InChI_3D	1S/C22H17FO10/c23-12-7-15(27)14(26)5-10(12)22(31)33-19-6-11-13(25)3-9(24)4-18(11)32-21(19)8-1-16(28)20(30)17(29)2-8/h1-5,7,19,21,24-30H,6H2/t19-,21+/m1/s1
AuxInfo	1/0/N:2,3,5,4,1,20,6,8,14,7,9,18,15,11,16,12,13,10,22,17,21,19,33,28,29,25,30,26,27,31,23,24,32/E:(1,2)(16,17)(28,29)/rA:50cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOFHHHHHHHHHHHHHHHHH/rB:;;;;;d1;d2s3;;d4s9;s1;s2;d3;s4d5;s5d9;s6d11;d12s13;d6s7;s7;s9;s8;s20s21;d19;s10s21;s11;s12;s13;s14;s15;s16;s17;s19s22;s18;s1;s2;s3;s4;s5;s6;s20;s20;s21;s22;s25;s26;s27;s28;s29;s30;s31;/rC:7.1696,.6453,0;3.179,2.7081,0;4.8077,2.1103,0;.868,1.5138,0;;8.4573,-.8917,0;6.8265,-.2995,0;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;8.1548,.8168,0;3.5253,3.6518,0;5.1541,3.054,0;0,1.0057,0;.868,-.4978,0;8.8004,.0531,0;4.5146,3.8295,0;7.4686,-1.0728,0;5.8413,-.471,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;5.4972,-1.4099,0;2.6052,1.5109,0;8.4961,1.7568,0;2.8823,4.4176,0;6.1398,3.2221,0;-.8675,1.5031,0;.8675,-1.4978,0;9.7848,.2289,0;4.8591,4.7683,0;5.2002,.2965,0;7.1272,-2.0128,0;6.8484,1.0286,0;2.6865,2.6219,0;5.1275,1.726,0;.8678,2.0138,0;-.4327,-.2506,0;8.7801,-1.2736,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;8.9884,1.844,0;2.3899,4.3307,0;6.3135,3.691,0;-1.2998,1.2518,0;1.3004,-1.748,0;10.107,-.1534,0;4.5388,5.1521,0;
Duplicates	CHEMBL5185250
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185250.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185250.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185250.sdf