CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195758 (2538491)

Formula C₂₂H₁₅ClF₄N₄O₃

MW 494.84

InChIKey BBMXFAVQHUWTTC-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 1

XLogP3 0

XLogP 5.04

logP 4.589

PSA 81.91

MR 116.041

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.1478

PM7_Total_Energy_ev -6663.60554

PM7_Electronic_Energy_ev -52998.00026

PM7_Dipole_Debye 2.27097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.445

PM7_LUMO_Energy_ev -1.444

PM7_COSMO_Area_square_ang 423.59

PM7_COSMO_Volue_cubic_ang 517.49

PM7_Electron_Affinity_ev 1.444

PM7_Ionization_Energy_ev 9.445

PM7_Energy_Gap_ev 8.001

PM7_Global_Hardness_ev 4.0005

PM7_Global_Softness_ev 0.2499687539057618

PM7_Chemical_Potential_ev -5.4445

PM7_Electronigativity_ev 5.4445

PM7_Back_Donation_Energy_ev -1.000125

PM7_Electrophilicity_ev 3.7048594238220223

OPENEYE_Name 3-[2-chloro-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)Cl)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F

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

InChI 1/C22H15ClF4N4O3/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)23)12-3-2-4-14(24)9-12/h2-10H,11H2,1H3,(H,29,33)/f/h29H

InChI_3D 1S/C22H15ClF4N4O3/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)23)12-3-2-4-14(24)9-12/h2-10H,11H2,1H3,(H,29,33)

AuxInfo 1/1/N:20,1,2,5,3,4,13,14,6,7,21,8,9,11,15,12,10,18,16,17,19,22,34,30,31,32,33,23,24,26,25,27,28,29/E:(25,26,27)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFClHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2d6;s3d7s8;s4;d5s6;s7d10;;d13;s13;d15;s16;;;;s18;s15;d18;s19s23;s14s17s21;s18s19s20;d17;d19;s10s16;s11;s22;s22;s22;s12;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;1,-1,0;-1,-1,0;0,-2,0;3.0333,2.0021,0;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 CHEMBL5195758

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195758.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195758.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195758.sdf

Formula	C₂₂H₁₅ClF₄N₄O₃
MW	494.84
InChIKey	BBMXFAVQHUWTTC-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	1
XLogP3	0
XLogP	5.04
logP	4.589
PSA	81.91
MR	116.041
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.1478
PM7_Total_Energy_ev	-6663.60554
PM7_Electronic_Energy_ev	-52998.00026
PM7_Dipole_Debye	2.27097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.445
PM7_LUMO_Energy_ev	-1.444
PM7_COSMO_Area_square_ang	423.59
PM7_COSMO_Volue_cubic_ang	517.49
PM7_Electron_Affinity_ev	1.444
PM7_Ionization_Energy_ev	9.445
PM7_Energy_Gap_ev	8.001
PM7_Global_Hardness_ev	4.0005
PM7_Global_Softness_ev	0.2499687539057618
PM7_Chemical_Potential_ev	-5.4445
PM7_Electronigativity_ev	5.4445
PM7_Back_Donation_Energy_ev	-1.000125
PM7_Electrophilicity_ev	3.7048594238220223
OPENEYE_Name	3-[2-chloro-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)Cl)Oc3c(ccn(c3=O)Cc4n[nH]c(=O)n4C)C(F)(F)F
Canonical_SMILES	Fc1cccc(c1)c1ccc(c(c1)Cl)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C
InChI	1/C22H15ClF4N4O3/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)23)12-3-2-4-14(24)9-12/h2-10H,11H2,1H3,(H,29,33)/f/h29H
InChI_3D	1S/C22H15ClF4N4O3/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)23)12-3-2-4-14(24)9-12/h2-10H,11H2,1H3,(H,29,33)
AuxInfo	1/1/N:20,1,2,5,3,4,13,14,6,7,21,8,9,11,15,12,10,18,16,17,19,22,34,30,31,32,33,23,24,26,25,27,28,29/E:(25,26,27)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFClHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2d6;s3d7s8;s4;d5s6;s7d10;;d13;s13;d15;s16;;;;s18;s15;d18;s19s23;s14s17s21;s18s19s20;d17;d19;s10s16;s11;s22;s22;s22;s12;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;1,-1,0;-1,-1,0;0,-2,0;3.0333,2.0021,0;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	CHEMBL5195758
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195758.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195758.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195758.sdf