CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191458 (2533786)

Formula C₂₃H₁₇F₃O₁₀

MW 510.38

InChIKey UBPCGUNXGPYKKV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 56

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 2

XLogP3 0

XLogP 0.33

logP 3.5464

PSA 177.14

MR 115.044

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -502.89436

PM7_Total_Energy_ev -7404.58251

PM7_Electronic_Energy_ev -61139.7843

PM7_Dipole_Debye 3.36163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.325

PM7_LUMO_Energy_ev -1.1

PM7_COSMO_Area_square_ang 426.14

PM7_COSMO_Volue_cubic_ang 522.75

PM7_Electron_Affinity_ev 1.1

PM7_Ionization_Energy_ev 9.325

PM7_Energy_Gap_ev 8.225

PM7_Global_Hardness_ev 4.1125

PM7_Global_Softness_ev 0.24316109422492402

PM7_Chemical_Potential_ev -5.2125

PM7_Electronigativity_ev 5.2125

PM7_Back_Donation_Energy_ev -1.028125

PM7_Electrophilicity_ev 3.303362462006079

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

SMILES c1c(c(cc(c1O)O)C(F)(F)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(cc1C(F)(F)F)O)c1cc(O)c(c(c1)O)O

InChI 1/C23H17F3O10/c24-23(25,26)12-7-15(30)14(29)5-10(12)22(34)36-19-6-11-13(28)3-9(27)4-18(11)35-21(19)8-1-16(31)20(33)17(32)2-8/h1-5,7,19,21,27-33H,6H2

InChI_3D 1S/C23H17F3O10/c24-23(25,26)12-7-15(30)14(29)5-10(12)22(34)36-19-6-11-13(28)3-9(27)4-18(11)35-21(19)8-1-16(31)20(33)17(32)2-8/h1-5,7,19,21,27-33H,6H2/t19-,21+/m1/s1

AuxInfo 1/0/N:2,3,6,5,1,20,4,8,16,7,9,10,17,12,15,13,14,11,22,18,21,19,23,34,35,36,30,31,26,29,27,28,32,24,25,33/E:(1,2)(16,17)(24,25,26)(31,32)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOFFFHHHHHHHHHHHHHHHHH/rB:;;;;;d1;d2s3;;d4s7;d5s9;s1;s2;d3;s4d12;s5d6;s6d9;d13s14;s7;s9;s8;s20s21;s10;d19;s11s21;s12;s13;s14;s15;s16;s17;s18;s19s22;s23;s23;s23;s1;s2;s3;s4;s5;s6;s20;s20;s21;s22;s26;s27;s28;s29;s30;s31;s32;/rC:7.9067,.769,0;3.179,2.7081,0;4.8077,2.1103,0;9.1945,-.7679,0;.868,1.5138,0;;7.5654,-.1709,0;3.8219,1.9422,0;1.736,-.0012,0;8.2042,-.9403,0;1.7374,1.0057,0;8.8971,.9414,0;3.5253,3.6518,0;5.1541,3.054,0;9.546,.1738,0;0,1.0057,0;.868,-.4978,0;4.5146,3.8295,0;5.8413,-.471,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;7.8588,-1.8787,0;5.4972,-1.4099,0;2.6052,1.5109,0;9.2384,1.8813,0;2.8823,4.4176,0;6.1398,3.2221,0;10.5312,.3453,0;-.8675,1.5031,0;.8675,-1.4978,0;4.8591,4.7683,0;5.2002,.2965,0;8.7972,-2.2242,0;6.9203,-1.5332,0;7.5133,-2.8171,0;7.5856,1.1523,0;2.6865,2.6219,0;5.1275,1.726,0;9.514,-1.1526,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;9.7307,1.9685,0;2.3899,4.3307,0;6.3135,3.691,0;10.7032,.8147,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.5388,5.1521,0;

Duplicates CHEMBL5191458

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191458.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191458.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191458.sdf

Formula	C₂₃H₁₇F₃O₁₀
MW	510.38
InChIKey	UBPCGUNXGPYKKV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	56
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	2
XLogP3	0
XLogP	0.33
logP	3.5464
PSA	177.14
MR	115.044
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-502.89436
PM7_Total_Energy_ev	-7404.58251
PM7_Electronic_Energy_ev	-61139.7843
PM7_Dipole_Debye	3.36163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.325
PM7_LUMO_Energy_ev	-1.1
PM7_COSMO_Area_square_ang	426.14
PM7_COSMO_Volue_cubic_ang	522.75
PM7_Electron_Affinity_ev	1.1
PM7_Ionization_Energy_ev	9.325
PM7_Energy_Gap_ev	8.225
PM7_Global_Hardness_ev	4.1125
PM7_Global_Softness_ev	0.24316109422492402
PM7_Chemical_Potential_ev	-5.2125
PM7_Electronigativity_ev	5.2125
PM7_Back_Donation_Energy_ev	-1.028125
PM7_Electrophilicity_ev	3.303362462006079
OPENEYE_Name	[(2~{S},3~{R})-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 4,5-dihydroxy-2-(trifluoromethyl)benzoate
SMILES	c1c(c(cc(c1O)O)C(F)(F)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(cc1C(F)(F)F)O)c1cc(O)c(c(c1)O)O
InChI	1/C23H17F3O10/c24-23(25,26)12-7-15(30)14(29)5-10(12)22(34)36-19-6-11-13(28)3-9(27)4-18(11)35-21(19)8-1-16(31)20(33)17(32)2-8/h1-5,7,19,21,27-33H,6H2
InChI_3D	1S/C23H17F3O10/c24-23(25,26)12-7-15(30)14(29)5-10(12)22(34)36-19-6-11-13(28)3-9(27)4-18(11)35-21(19)8-1-16(31)20(33)17(32)2-8/h1-5,7,19,21,27-33H,6H2/t19-,21+/m1/s1
AuxInfo	1/0/N:2,3,6,5,1,20,4,8,16,7,9,10,17,12,15,13,14,11,22,18,21,19,23,34,35,36,30,31,26,29,27,28,32,24,25,33/E:(1,2)(16,17)(24,25,26)(31,32)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOFFFHHHHHHHHHHHHHHHHH/rB:;;;;;d1;d2s3;;d4s7;d5s9;s1;s2;d3;s4d12;s5d6;s6d9;d13s14;s7;s9;s8;s20s21;s10;d19;s11s21;s12;s13;s14;s15;s16;s17;s18;s19s22;s23;s23;s23;s1;s2;s3;s4;s5;s6;s20;s20;s21;s22;s26;s27;s28;s29;s30;s31;s32;/rC:7.9067,.769,0;3.179,2.7081,0;4.8077,2.1103,0;9.1945,-.7679,0;.868,1.5138,0;;7.5654,-.1709,0;3.8219,1.9422,0;1.736,-.0012,0;8.2042,-.9403,0;1.7374,1.0057,0;8.8971,.9414,0;3.5253,3.6518,0;5.1541,3.054,0;9.546,.1738,0;0,1.0057,0;.868,-.4978,0;4.5146,3.8295,0;5.8413,-.471,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;7.8588,-1.8787,0;5.4972,-1.4099,0;2.6052,1.5109,0;9.2384,1.8813,0;2.8823,4.4176,0;6.1398,3.2221,0;10.5312,.3453,0;-.8675,1.5031,0;.8675,-1.4978,0;4.8591,4.7683,0;5.2002,.2965,0;8.7972,-2.2242,0;6.9203,-1.5332,0;7.5133,-2.8171,0;7.5856,1.1523,0;2.6865,2.6219,0;5.1275,1.726,0;9.514,-1.1526,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;9.7307,1.9685,0;2.3899,4.3307,0;6.3135,3.691,0;10.7032,.8147,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.5388,5.1521,0;
Duplicates	CHEMBL5191458
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191458.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191458.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191458.sdf