CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188722 (2530720)

Formula C₂₉H₁₇F₄NO₄

MW 519.46

InChIKey IULFFLZYTGCWKA-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.08

logP 7.3158

PSA 79.54

MR 134.553

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.77353

PM7_Total_Energy_ev -7020.87097

PM7_Electronic_Energy_ev -52895.75615

PM7_Dipole_Debye 3.27827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.188

PM7_LUMO_Energy_ev -1.396

PM7_COSMO_Area_square_ang 495.44

PM7_COSMO_Volue_cubic_ang 555.54

PM7_Electron_Affinity_ev 1.396

PM7_Ionization_Energy_ev 9.188

PM7_Energy_Gap_ev 7.792

PM7_Global_Hardness_ev 3.896

PM7_Global_Softness_ev 0.25667351129363447

PM7_Chemical_Potential_ev -5.292

PM7_Electronigativity_ev 5.292

PM7_Back_Donation_Energy_ev -0.974

PM7_Electrophilicity_ev 3.5941047227926077

OPENEYE_Name ~{N}-[3-[7-(4-fluorophenyl)-3-hydroxy-4-oxo-chromen-2-yl]phenyl]-4-(trifluoromethyl)benzamide

SMILES c1cc(cc(c1)NC(=O)c2ccc(cc2)C(F)(F)F)c3c(c(=O)c4ccc(cc4o3)c5ccc(cc5)F)O

Canonical_SMILES Fc1ccc(cc1)c1ccc2c(c1)oc(c(c2=O)O)c1cccc(c1)NC(=O)c1ccc(cc1)C(F)(F)F

InChI 1/C29H17F4NO4/c30-21-11-6-16(7-12-21)18-8-13-23-24(15-18)38-27(26(36)25(23)35)19-2-1-3-22(14-19)34-28(37)17-4-9-20(10-5-17)29(31,32)33/h1-15,36H,(H,34,37)/f/h34H

InChI_3D 1S/C29H17F4NO4/c30-21-11-6-16(7-12-21)18-8-13-23-24(15-18)38-27(26(36)25(23)35)19-2-1-3-22(14-19)34-28(37)17-4-9-20(10-5-17)29(31,32)33/h1-15,36H,(H,34,37)

AuxInfo 1/1/N:1,5,11,7,8,3,4,2,9,10,12,13,6,15,14,16,20,17,18,21,24,22,19,23,26,27,25,28,29,35,36,37,38,30,31,34,32,33/E:(4,5)(6,7)(9,10)(11,12)(31,32,33)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFFFHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;;;d7;s8;s1;d3;s4;;;s3d4;s2d14s16;s5d15;s6;s7d8;s9d10;d11s15;s14d19;s12d13;s18;s19;d25s26;s20;s21;s22s28;d26;d28;s23s25;s27;s24;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s30;s34;/rC:5.2134,3.0032,0;;-1.7306,.998,0;-.8676,2.5031,0;4.3484,2.5014,0;.868,-.4978,0;9.5512,1.4941,0;8.6824,-.0077,0;10.4213,.9908,0;9.5525,-.511,0;6.0835,2.4998,0;-2.6026,1.498,0;-1.7396,3.0031,0;.868,1.5138,0;5.2147,.998,0;-.8675,1.5031,0;0,1.0057,0;4.3446,1.5014,0;1.736,-.0012,0;8.6862,.9924,0;10.4263,-.0144,0;6.0885,1.4947,0;1.7374,1.0057,0;-2.6116,2.5031,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.8206,1.4931,0;11.2919,-.5151,0;6.9541,.9939,0;2.5999,-1.5032,0;7.8215,2.4931,0;2.6052,1.5109,0;4.3408,-.5059,0;-3.4791,3.0005,0;11.7927,.3505,0;10.7912,-1.3807,0;12.1575,-1.0159,0;5.2131,3.5032,0;-.4327,-.2506,0;-1.7284,.498,0;-.435,2.7538,0;3.9156,2.7518,0;.8677,-.9978,0;9.5509,1.9941,0;8.2488,-.2566,0;10.8538,1.2417,0;9.5506,-1.011,0;6.516,2.7507,0;-3.0342,1.2454,0;-1.7397,3.5031,0;.8678,2.0138,0;5.2128,.498,0;6.9537,.4939,0;4.3394,-1.0059,0;

Duplicates CHEMBL5188722

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188722.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188722.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188722.sdf

Formula	C₂₉H₁₇F₄NO₄
MW	519.46
InChIKey	IULFFLZYTGCWKA-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.08
logP	7.3158
PSA	79.54
MR	134.553
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.77353
PM7_Total_Energy_ev	-7020.87097
PM7_Electronic_Energy_ev	-52895.75615
PM7_Dipole_Debye	3.27827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.188
PM7_LUMO_Energy_ev	-1.396
PM7_COSMO_Area_square_ang	495.44
PM7_COSMO_Volue_cubic_ang	555.54
PM7_Electron_Affinity_ev	1.396
PM7_Ionization_Energy_ev	9.188
PM7_Energy_Gap_ev	7.792
PM7_Global_Hardness_ev	3.896
PM7_Global_Softness_ev	0.25667351129363447
PM7_Chemical_Potential_ev	-5.292
PM7_Electronigativity_ev	5.292
PM7_Back_Donation_Energy_ev	-0.974
PM7_Electrophilicity_ev	3.5941047227926077
OPENEYE_Name	~{N}-[3-[7-(4-fluorophenyl)-3-hydroxy-4-oxo-chromen-2-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILES	c1cc(cc(c1)NC(=O)c2ccc(cc2)C(F)(F)F)c3c(c(=O)c4ccc(cc4o3)c5ccc(cc5)F)O
Canonical_SMILES	Fc1ccc(cc1)c1ccc2c(c1)oc(c(c2=O)O)c1cccc(c1)NC(=O)c1ccc(cc1)C(F)(F)F
InChI	1/C29H17F4NO4/c30-21-11-6-16(7-12-21)18-8-13-23-24(15-18)38-27(26(36)25(23)35)19-2-1-3-22(14-19)34-28(37)17-4-9-20(10-5-17)29(31,32)33/h1-15,36H,(H,34,37)/f/h34H
InChI_3D	1S/C29H17F4NO4/c30-21-11-6-16(7-12-21)18-8-13-23-24(15-18)38-27(26(36)25(23)35)19-2-1-3-22(14-19)34-28(37)17-4-9-20(10-5-17)29(31,32)33/h1-15,36H,(H,34,37)
AuxInfo	1/1/N:1,5,11,7,8,3,4,2,9,10,12,13,6,15,14,16,20,17,18,21,24,22,19,23,26,27,25,28,29,35,36,37,38,30,31,34,32,33/E:(4,5)(6,7)(9,10)(11,12)(31,32,33)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFFFFHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;;;d7;s8;s1;d3;s4;;;s3d4;s2d14s16;s5d15;s6;s7d8;s9d10;d11s15;s14d19;s12d13;s18;s19;d25s26;s20;s21;s22s28;d26;d28;s23s25;s27;s24;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s30;s34;/rC:5.2134,3.0032,0;;-1.7306,.998,0;-.8676,2.5031,0;4.3484,2.5014,0;.868,-.4978,0;9.5512,1.4941,0;8.6824,-.0077,0;10.4213,.9908,0;9.5525,-.511,0;6.0835,2.4998,0;-2.6026,1.498,0;-1.7396,3.0031,0;.868,1.5138,0;5.2147,.998,0;-.8675,1.5031,0;0,1.0057,0;4.3446,1.5014,0;1.736,-.0012,0;8.6862,.9924,0;10.4263,-.0144,0;6.0885,1.4947,0;1.7374,1.0057,0;-2.6116,2.5031,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.8206,1.4931,0;11.2919,-.5151,0;6.9541,.9939,0;2.5999,-1.5032,0;7.8215,2.4931,0;2.6052,1.5109,0;4.3408,-.5059,0;-3.4791,3.0005,0;11.7927,.3505,0;10.7912,-1.3807,0;12.1575,-1.0159,0;5.2131,3.5032,0;-.4327,-.2506,0;-1.7284,.498,0;-.435,2.7538,0;3.9156,2.7518,0;.8677,-.9978,0;9.5509,1.9941,0;8.2488,-.2566,0;10.8538,1.2417,0;9.5506,-1.011,0;6.516,2.7507,0;-3.0342,1.2454,0;-1.7397,3.5031,0;.8678,2.0138,0;5.2128,.498,0;6.9537,.4939,0;4.3394,-1.0059,0;
Duplicates	CHEMBL5188722
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188722.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188722.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188722.sdf