CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194811 (2537448)

Formula C₂₂H₁₃F₃O₃

MW 382.34

InChIKey GIBNSMTXCIZHIY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.36

logP 5.8514

PSA 50.44

MR 100.381

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.82116

PM7_Total_Energy_ev -5160.38077

PM7_Electronic_Energy_ev -34763.31909

PM7_Dipole_Debye 5.54693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.567

PM7_LUMO_Energy_ev -1.389

PM7_COSMO_Area_square_ang 371.4

PM7_COSMO_Volue_cubic_ang 411.61

PM7_Electron_Affinity_ev 1.389

PM7_Ionization_Energy_ev 9.567

PM7_Energy_Gap_ev 8.178

PM7_Global_Hardness_ev 4.089

PM7_Global_Softness_ev 0.24455857177794083

PM7_Chemical_Potential_ev -5.478

PM7_Electronigativity_ev 5.478

PM7_Back_Donation_Energy_ev -1.02225

PM7_Electrophilicity_ev 3.669415994130594

OPENEYE_Name 5-hydroxy-2-phenyl-7-[4-(trifluoromethyl)phenyl]chromen-4-one

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)cc(cc3O)c4ccc(cc4)C(F)(F)F

Canonical_SMILES Oc1cc(cc2c1c(=O)cc(o2)c1ccccc1)c1ccc(cc1)C(F)(F)F

InChI 1/C22H13F3O3/c23-22(24,25)16-8-6-13(7-9-16)15-10-17(26)21-18(27)12-19(28-20(21)11-15)14-4-2-1-3-5-14/h1-12,26H

InChI_3D 1S/C22H13F3O3/c23-22(24,25)16-8-6-13(7-9-16)15-10-17(26)21-18(27)12-19(28-20(21)11-15)14-4-2-1-3-5-14/h1-12,26H

AuxInfo 1/0/N:1,2,3,6,7,4,5,8,9,11,10,19,12,14,13,16,18,21,20,17,15,22,26,27,28,25,23,24/E:(2,3)(4,5)(6,7)(8,9)(23,24,25)/rA:41nCCCCCCCCCCCCCCCCCCCCCCOOOFFFHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d10s11s12;d6s7;;s8d9;s10d15;d11s15;;s14d19;s15s19;s16;d21;s17s20;s18;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s25;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;-1.7306,.998,0;-.8676,2.5031,0;5.2169,1.0019,0;4.3529,2.5065,0;-2.6026,1.498,0;-1.7396,3.0031,0;.868,1.5138,0;;-.8675,1.5031,0;0,1.0057,0;4.3446,1.5014,0;1.736,-.0012,0;-2.6116,2.5031,0;1.7374,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-3.4791,3.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-3.9765,2.133,0;-2.9817,3.868,0;-4.3466,3.4979,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;-1.7284,.498,0;-.435,2.7538,0;5.2172,.5019,0;3.9212,2.7588,0;-3.0342,1.2454,0;-1.7397,3.5031,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;1.3004,-1.748,0;

Duplicates CHEMBL5194811

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194811.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194811.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194811.sdf

Formula	C₂₂H₁₃F₃O₃
MW	382.34
InChIKey	GIBNSMTXCIZHIY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.36
logP	5.8514
PSA	50.44
MR	100.381
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.82116
PM7_Total_Energy_ev	-5160.38077
PM7_Electronic_Energy_ev	-34763.31909
PM7_Dipole_Debye	5.54693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.567
PM7_LUMO_Energy_ev	-1.389
PM7_COSMO_Area_square_ang	371.4
PM7_COSMO_Volue_cubic_ang	411.61
PM7_Electron_Affinity_ev	1.389
PM7_Ionization_Energy_ev	9.567
PM7_Energy_Gap_ev	8.178
PM7_Global_Hardness_ev	4.089
PM7_Global_Softness_ev	0.24455857177794083
PM7_Chemical_Potential_ev	-5.478
PM7_Electronigativity_ev	5.478
PM7_Back_Donation_Energy_ev	-1.02225
PM7_Electrophilicity_ev	3.669415994130594
OPENEYE_Name	5-hydroxy-2-phenyl-7-[4-(trifluoromethyl)phenyl]chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)cc(cc3O)c4ccc(cc4)C(F)(F)F
Canonical_SMILES	Oc1cc(cc2c1c(=O)cc(o2)c1ccccc1)c1ccc(cc1)C(F)(F)F
InChI	1/C22H13F3O3/c23-22(24,25)16-8-6-13(7-9-16)15-10-17(26)21-18(27)12-19(28-20(21)11-15)14-4-2-1-3-5-14/h1-12,26H
InChI_3D	1S/C22H13F3O3/c23-22(24,25)16-8-6-13(7-9-16)15-10-17(26)21-18(27)12-19(28-20(21)11-15)14-4-2-1-3-5-14/h1-12,26H
AuxInfo	1/0/N:1,2,3,6,7,4,5,8,9,11,10,19,12,14,13,16,18,21,20,17,15,22,26,27,28,25,23,24/E:(2,3)(4,5)(6,7)(8,9)(23,24,25)/rA:41nCCCCCCCCCCCCCCCCCCCCCCOOOFFFHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d10s11s12;d6s7;;s8d9;s10d15;d11s15;;s14d19;s15s19;s16;d21;s17s20;s18;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s25;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;-1.7306,.998,0;-.8676,2.5031,0;5.2169,1.0019,0;4.3529,2.5065,0;-2.6026,1.498,0;-1.7396,3.0031,0;.868,1.5138,0;;-.8675,1.5031,0;0,1.0057,0;4.3446,1.5014,0;1.736,-.0012,0;-2.6116,2.5031,0;1.7374,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-3.4791,3.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-3.9765,2.133,0;-2.9817,3.868,0;-4.3466,3.4979,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;-1.7284,.498,0;-.435,2.7538,0;5.2172,.5019,0;3.9212,2.7588,0;-3.0342,1.2454,0;-1.7397,3.5031,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;1.3004,-1.748,0;
Duplicates	CHEMBL5194811
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194811.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194811.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194811.sdf