CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199848 (2542840)

Formula C₂₂H₁₅F₅N₄O₃

MW 478.38

InChIKey WHTXAEORMWIMKC-PKRZOPRNNA-N

Entry_Date 2023-10-01

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 -237.80793

PM7_Total_Energy_ev -6862.24984

PM7_Electronic_Energy_ev -53220.67435

PM7_Dipole_Debye 3.8617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.401

PM7_LUMO_Energy_ev -1.463

PM7_COSMO_Area_square_ang 412.27

PM7_COSMO_Volue_cubic_ang 503.22

PM7_Electron_Affinity_ev 1.463

PM7_Ionization_Energy_ev 9.401

PM7_Energy_Gap_ev 7.938

PM7_Global_Hardness_ev 3.969

PM7_Global_Softness_ev 0.25195263290501385

PM7_Chemical_Potential_ev -5.432

PM7_Electronigativity_ev 5.432

PM7_Back_Donation_Energy_ev -0.99225

PM7_Electrophilicity_ev 3.717135802469136

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

SMILES c1cc(c(cc1c2ccc(cc2)F)F)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F

Canonical_SMILES Fc1ccc(cc1)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)11-31-9-8-15(22(25,26)27)19(20(31)32)34-17-7-4-13(10-16(17)24)12-2-5-14(23)6-3-12/h2-10H,11H2,1H3,(H,29,33)/f/h29H

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

AuxInfo 1/1/N:20,2,3,1,5,6,4,13,14,7,21,8,9,11,15,12,10,18,16,17,19,22,30,31,32,33,34,23,24,26,25,27,28,29/E:(2,3)(5,6)(25,26,27)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFFHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7s8;s4;s5d6;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:5.6337,.4854,0;6.5129,2.9803,0;7.3716,1.4727,0;4.7669,-.0133,0;7.3863,3.4778,0;8.245,1.9702,0;4.7727,1.9918,0;6.5099,1.9803,0;5.641,1.4854,0;3.8986,.4931,0;8.2568,2.9753,0;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;9.1258,3.4702,0;3.0333,2.0021,0;1,-1,0;-1,-1,0;0,-2,0;6.0656,.2335,0;6.081,3.2323,0;7.3679,.9728,0;4.7654,-.5133,0;7.3878,3.9778,0;8.6758,1.7164,0;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 CHEMBL5199848

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199848.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199848.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199848.sdf

Formula	C₂₂H₁₅F₅N₄O₃
MW	478.38
InChIKey	WHTXAEORMWIMKC-PKRZOPRNNA-N
Entry_Date	2023-10-01
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	-237.80793
PM7_Total_Energy_ev	-6862.24984
PM7_Electronic_Energy_ev	-53220.67435
PM7_Dipole_Debye	3.8617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.401
PM7_LUMO_Energy_ev	-1.463
PM7_COSMO_Area_square_ang	412.27
PM7_COSMO_Volue_cubic_ang	503.22
PM7_Electron_Affinity_ev	1.463
PM7_Ionization_Energy_ev	9.401
PM7_Energy_Gap_ev	7.938
PM7_Global_Hardness_ev	3.969
PM7_Global_Softness_ev	0.25195263290501385
PM7_Chemical_Potential_ev	-5.432
PM7_Electronigativity_ev	5.432
PM7_Back_Donation_Energy_ev	-0.99225
PM7_Electrophilicity_ev	3.717135802469136
OPENEYE_Name	3-[2-fluoro-4-(4-fluorophenyl)phenoxy]-1-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)pyridin-2-one
SMILES	c1cc(c(cc1c2ccc(cc2)F)F)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F
Canonical_SMILES	Fc1ccc(cc1)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)11-31-9-8-15(22(25,26)27)19(20(31)32)34-17-7-4-13(10-16(17)24)12-2-5-14(23)6-3-12/h2-10H,11H2,1H3,(H,29,33)/f/h29H
InChI_3D	1S/C22H15F5N4O3/c1-30-18(28-29-21(30)33)11-31-9-8-15(22(25,26)27)19(20(31)32)34-17-7-4-13(10-16(17)24)12-2-5-14(23)6-3-12/h2-10H,11H2,1H3,(H,29,33)
AuxInfo	1/1/N:20,2,3,1,5,6,4,13,14,7,21,8,9,11,15,12,10,18,16,17,19,22,30,31,32,33,34,23,24,26,25,27,28,29/E:(2,3)(5,6)(25,26,27)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFFHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7s8;s4;s5d6;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:5.6337,.4854,0;6.5129,2.9803,0;7.3716,1.4727,0;4.7669,-.0133,0;7.3863,3.4778,0;8.245,1.9702,0;4.7727,1.9918,0;6.5099,1.9803,0;5.641,1.4854,0;3.8986,.4931,0;8.2568,2.9753,0;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;9.1258,3.4702,0;3.0333,2.0021,0;1,-1,0;-1,-1,0;0,-2,0;6.0656,.2335,0;6.081,3.2323,0;7.3679,.9728,0;4.7654,-.5133,0;7.3878,3.9778,0;8.6758,1.7164,0;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	CHEMBL5199848
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199848.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199848.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199848.sdf