CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189719 (2531832)

Formula C₂₅H₁₉F₃O₆

MW 472.42

InChIKey FKMFSKGGKKFSOP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.42

logP 6.0514

PSA 67.13

MR 119.515

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.20708

PM7_Total_Energy_ev -6493.89441

PM7_Electronic_Energy_ev -52915.3189

PM7_Dipole_Debye 1.83812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.267

PM7_LUMO_Energy_ev -1.016

PM7_COSMO_Area_square_ang 433.1

PM7_COSMO_Volue_cubic_ang 517.54

PM7_Electron_Affinity_ev 1.016

PM7_Ionization_Energy_ev 9.267

PM7_Energy_Gap_ev 8.251

PM7_Global_Hardness_ev 4.1255

PM7_Global_Softness_ev 0.24239486122894194

PM7_Chemical_Potential_ev -5.1415

PM7_Electronigativity_ev 5.1415

PM7_Back_Donation_Energy_ev -1.031375

PM7_Electrophilicity_ev 3.2038567749363716

OPENEYE_Name 5,6,7-trimethoxy-2-phenyl-8-[4-(trifluoromethoxy)phenyl]chromen-4-one

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)c(c(c(c3OC)OC)OC)c4ccc(cc4)OC(F)(F)F

Canonical_SMILES COc1c(c2ccc(cc2)OC(F)(F)F)c2oc(cc(=O)c2c(c1OC)OC)c1ccccc1

InChI 1/C25H19F3O6/c1-30-22-19(15-9-11-16(12-10-15)34-25(26,27)28)21-20(23(31-2)24(22)32-3)17(29)13-18(33-21)14-7-5-4-6-8-14/h4-13H,1-3H3

InChI_3D 1S/C25H19F3O6/c1-30-22-19(15-9-11-16(12-10-15)34-25(26,27)28)21-20(23(31-2)24(22)32-3)17(29)13-18(33-21)14-7-5-4-6-8-14/h4-13H,1-3H3

AuxInfo 1/0/N:22,23,24,1,2,3,6,7,4,5,8,9,19,12,10,15,21,20,11,13,14,16,17,18,25,32,33,34,26,28,29,30,27,31/E:(5,6)(7,8)(9,10)(11,12)(26,27,28)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s10;d6s7;;d11s13;s8d9;s11;d13;d16s17;;s12d19;s13s19;;;;;d21;s14s20;s16s22;s17s23;s18s24;s15s25;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;0,3.011,0;1.735,3.0116,0;5.2169,1.0019,0;4.3529,2.5065,0;-.0004,4.0162,0;1.7346,4.0168,0;.8676,2.5138,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;.8669,4.5242,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.732,1.0005,0;1.7329,-2.7483,0;-.8639,-1.5013,0;.0001,6.7739,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8671,-2.2478,0;-.8653,-.5013,0;.8663,6.2742,0;-.4996,5.9077,0;.4998,7.6401,0;-.8661,7.2736,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;-.4326,2.7602,0;2.1677,2.7611,0;5.2172,.5019,0;3.9212,2.7588,0;-.4342,4.2648,0;2.1683,4.2657,0;3.9084,-.2548,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;

Duplicates CHEMBL5189719

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189719.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189719.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189719.sdf

Formula	C₂₅H₁₉F₃O₆
MW	472.42
InChIKey	FKMFSKGGKKFSOP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.42
logP	6.0514
PSA	67.13
MR	119.515
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.20708
PM7_Total_Energy_ev	-6493.89441
PM7_Electronic_Energy_ev	-52915.3189
PM7_Dipole_Debye	1.83812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.267
PM7_LUMO_Energy_ev	-1.016
PM7_COSMO_Area_square_ang	433.1
PM7_COSMO_Volue_cubic_ang	517.54
PM7_Electron_Affinity_ev	1.016
PM7_Ionization_Energy_ev	9.267
PM7_Energy_Gap_ev	8.251
PM7_Global_Hardness_ev	4.1255
PM7_Global_Softness_ev	0.24239486122894194
PM7_Chemical_Potential_ev	-5.1415
PM7_Electronigativity_ev	5.1415
PM7_Back_Donation_Energy_ev	-1.031375
PM7_Electrophilicity_ev	3.2038567749363716
OPENEYE_Name	5,6,7-trimethoxy-2-phenyl-8-[4-(trifluoromethoxy)phenyl]chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)c(c(c(c3OC)OC)OC)c4ccc(cc4)OC(F)(F)F
Canonical_SMILES	COc1c(c2ccc(cc2)OC(F)(F)F)c2oc(cc(=O)c2c(c1OC)OC)c1ccccc1
InChI	1/C25H19F3O6/c1-30-22-19(15-9-11-16(12-10-15)34-25(26,27)28)21-20(23(31-2)24(22)32-3)17(29)13-18(33-21)14-7-5-4-6-8-14/h4-13H,1-3H3
InChI_3D	1S/C25H19F3O6/c1-30-22-19(15-9-11-16(12-10-15)34-25(26,27)28)21-20(23(31-2)24(22)32-3)17(29)13-18(33-21)14-7-5-4-6-8-14/h4-13H,1-3H3
AuxInfo	1/0/N:22,23,24,1,2,3,6,7,4,5,8,9,19,12,10,15,21,20,11,13,14,16,17,18,25,32,33,34,26,28,29,30,27,31/E:(5,6)(7,8)(9,10)(11,12)(26,27,28)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s10;d6s7;;d11s13;s8d9;s11;d13;d16s17;;s12d19;s13s19;;;;;d21;s14s20;s16s22;s17s23;s18s24;s15s25;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;0,3.011,0;1.735,3.0116,0;5.2169,1.0019,0;4.3529,2.5065,0;-.0004,4.0162,0;1.7346,4.0168,0;.8676,2.5138,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;.8669,4.5242,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.732,1.0005,0;1.7329,-2.7483,0;-.8639,-1.5013,0;.0001,6.7739,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8671,-2.2478,0;-.8653,-.5013,0;.8663,6.2742,0;-.4996,5.9077,0;.4998,7.6401,0;-.8661,7.2736,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;-.4326,2.7602,0;2.1677,2.7611,0;5.2172,.5019,0;3.9212,2.7588,0;-.4342,4.2648,0;2.1683,4.2657,0;3.9084,-.2548,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;
Duplicates	CHEMBL5189719
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189719.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189719.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189719.sdf