CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193185 (2535659)

Formula C₂₂H₁₅F₅N₄O₃

MW 478.38

InChIKey YHCVSONFRDNOHN-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 4.0747

PSA 81.91

MR 110.989

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.52066

PM7_Total_Energy_ev -6862.24166

PM7_Electronic_Energy_ev -53334.31368

PM7_Dipole_Debye 2.29397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.445

PM7_LUMO_Energy_ev -1.453

PM7_COSMO_Area_square_ang 414.97

PM7_COSMO_Volue_cubic_ang 502.72

PM7_Electron_Affinity_ev 1.453

PM7_Ionization_Energy_ev 9.445

PM7_Energy_Gap_ev 7.992

PM7_Global_Hardness_ev 3.996

PM7_Global_Softness_ev 0.2502502502502503

PM7_Chemical_Potential_ev -5.449

PM7_Electronigativity_ev 5.449

PM7_Back_Donation_Energy_ev -0.999

PM7_Electrophilicity_ev 3.7151652902902903

OPENEYE_Name 3-[2-fluoro-4-(3-fluorophenyl)phenoxy]-1-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-one

SMILES c1cc(cc(c1)F)c2ccc(c(c2)F)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F

Canonical_SMILES Fc1cccc(c1)c1ccc(c(c1)F)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C

InChI 1/C22H15F5N4O3/c1-30-18(28-29-21(30)33)11-31-8-7-15(22(25,26)27)19(20(31)32)34-17-6-5-13(10-16(17)24)12-3-2-4-14(23)9-12/h2-10H,11H2,1H3,(H,29,33)/f/h29H

InChI_3D 1S/C22H15F5N4O3/c1-30-18(28-29-21(30)33)11-31-8-7-15(22(25,26)27)19(20(31)32)34-17-6-5-13(10-16(17)24)12-3-2-4-14(23)9-12/h2-10H,11H2,1H3,(H,29,33)

AuxInfo 1/1/N:20,1,2,5,3,4,13,14,6,7,21,8,9,11,15,12,10,18,16,17,19,22,30,31,32,33,34,23,24,26,25,27,28,29/E:(25,26,27)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFFHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2d6;s3d7s8;s4;d5s6;s7d10;;d13;s13;d15;s16;;;;s18;s15;d18;s19s23;s14s17s21;s18s19s20;d17;d19;s10s16;s11;s12;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s13;s14;s20;s20;s20;s21;s21;s24;/rC:7.384,3.479,0;6.5172,2.9803,0;5.6337,.4854,0;4.7669,-.0133,0;8.2523,2.9726,0;7.3782,1.4739,0;4.7727,1.9918,0;6.5099,1.9803,0;5.641,1.4854,0;3.8986,.4931,0;8.2539,1.9675,0;3.8971,1.4982,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;-.5006,5.5486,0;-1.762,4.2892,0;0,3.0104,0;0,-1,0;.811,4.5981,0;.4998,5.5533,0;0,2.0104,0;-.8109,4.5981,0;1.735,2.0001,0;-1.0897,6.3567,0;2.3818,-.3797,0;9.1177,1.4637,0;3.0333,2.0021,0;1,-1,0;-1,-1,0;0,-2,0;7.3855,3.979,0;6.0853,3.2322,0;6.0656,.2335,0;4.7654,-.5133,0;8.6857,3.222,0;7.3746,.9739,0;4.7764,2.4918,0;-1.3001,.2469,0;-1.3012,1.7514,0;-1.6076,3.8136,0;-1.9165,4.7647,0;-2.2376,4.1347,0;-.5,3.0104,0;.5,3.0104,0;.7926,5.9586,0;

Duplicates CHEMBL5193185

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193185.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193185.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193185.sdf

Formula	C₂₂H₁₅F₅N₄O₃
MW	478.38
InChIKey	YHCVSONFRDNOHN-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	4.0747
PSA	81.91
MR	110.989
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.52066
PM7_Total_Energy_ev	-6862.24166
PM7_Electronic_Energy_ev	-53334.31368
PM7_Dipole_Debye	2.29397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.445
PM7_LUMO_Energy_ev	-1.453
PM7_COSMO_Area_square_ang	414.97
PM7_COSMO_Volue_cubic_ang	502.72
PM7_Electron_Affinity_ev	1.453
PM7_Ionization_Energy_ev	9.445
PM7_Energy_Gap_ev	7.992
PM7_Global_Hardness_ev	3.996
PM7_Global_Softness_ev	0.2502502502502503
PM7_Chemical_Potential_ev	-5.449
PM7_Electronigativity_ev	5.449
PM7_Back_Donation_Energy_ev	-0.999
PM7_Electrophilicity_ev	3.7151652902902903
OPENEYE_Name	3-[2-fluoro-4-(3-fluorophenyl)phenoxy]-1-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-one
SMILES	c1cc(cc(c1)F)c2ccc(c(c2)F)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F
Canonical_SMILES	Fc1cccc(c1)c1ccc(c(c1)F)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C
InChI	1/C22H15F5N4O3/c1-30-18(28-29-21(30)33)11-31-8-7-15(22(25,26)27)19(20(31)32)34-17-6-5-13(10-16(17)24)12-3-2-4-14(23)9-12/h2-10H,11H2,1H3,(H,29,33)/f/h29H
InChI_3D	1S/C22H15F5N4O3/c1-30-18(28-29-21(30)33)11-31-8-7-15(22(25,26)27)19(20(31)32)34-17-6-5-13(10-16(17)24)12-3-2-4-14(23)9-12/h2-10H,11H2,1H3,(H,29,33)
AuxInfo	1/1/N:20,1,2,5,3,4,13,14,6,7,21,8,9,11,15,12,10,18,16,17,19,22,30,31,32,33,34,23,24,26,25,27,28,29/E:(25,26,27)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFFHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2d6;s3d7s8;s4;d5s6;s7d10;;d13;s13;d15;s16;;;;s18;s15;d18;s19s23;s14s17s21;s18s19s20;d17;d19;s10s16;s11;s12;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s13;s14;s20;s20;s20;s21;s21;s24;/rC:7.384,3.479,0;6.5172,2.9803,0;5.6337,.4854,0;4.7669,-.0133,0;8.2523,2.9726,0;7.3782,1.4739,0;4.7727,1.9918,0;6.5099,1.9803,0;5.641,1.4854,0;3.8986,.4931,0;8.2539,1.9675,0;3.8971,1.4982,0;-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;-.5006,5.5486,0;-1.762,4.2892,0;0,3.0104,0;0,-1,0;.811,4.5981,0;.4998,5.5533,0;0,2.0104,0;-.8109,4.5981,0;1.735,2.0001,0;-1.0897,6.3567,0;2.3818,-.3797,0;9.1177,1.4637,0;3.0333,2.0021,0;1,-1,0;-1,-1,0;0,-2,0;7.3855,3.979,0;6.0853,3.2322,0;6.0656,.2335,0;4.7654,-.5133,0;8.6857,3.222,0;7.3746,.9739,0;4.7764,2.4918,0;-1.3001,.2469,0;-1.3012,1.7514,0;-1.6076,3.8136,0;-1.9165,4.7647,0;-2.2376,4.1347,0;-.5,3.0104,0;.5,3.0104,0;.7926,5.9586,0;
Duplicates	CHEMBL5193185
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193185.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193185.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193185.sdf