CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198174 (2541088)

Formula C₂₁H₁₆ClF₃N₄O₃

MW 464.84

InChIKey YOTGTGROCWZBIG-BIHGAMHLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 6.3675

PSA 92.35

MR 113.799

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.20062

PM7_Total_Energy_ev -6090.12146

PM7_Electronic_Energy_ev -42745.41265

PM7_Dipole_Debye 7.00134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.953

PM7_LUMO_Energy_ev -1.149

PM7_COSMO_Area_square_ang 445.6

PM7_COSMO_Volue_cubic_ang 489.28

PM7_Electron_Affinity_ev 1.149

PM7_Ionization_Energy_ev 8.953

PM7_Energy_Gap_ev 7.804

PM7_Global_Hardness_ev 3.902

PM7_Global_Softness_ev 0.25627883136852897

PM7_Chemical_Potential_ev -5.051

PM7_Electronigativity_ev 5.051

PM7_Back_Donation_Energy_ev -0.9755

PM7_Electrophilicity_ev 3.2691697847257815

OPENEYE_Name ~{N}-[5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridyl]acetamide

SMILES c1cc(ccc1NC(=O)Nc2ccc(c(c2)C(F)(F)F)Cl)Oc3ccc(nc3)NC(=O)C

Canonical_SMILES O=C(Nc1ccc(c(c1)C(F)(F)F)Cl)Nc1ccc(cc1)Oc1ccc(nc1)NC(=O)C

InChI 1/C21H16ClF3N4O3/c1-12(30)27-19-9-7-16(11-26-19)32-15-5-2-13(3-6-15)28-20(31)29-14-4-8-18(22)17(10-14)21(23,24)25/h2-11H,1H3,(H,26,27,30)(H2,28,29,31)/f/h27-29H

InChI_3D 1S/C21H16ClF3N4O3/c1-12(30)27-19-9-7-16(11-26-19)32-15-5-2-13(3-6-15)28-20(31)29-14-4-8-18(22)17(10-14)21(23,24)25/h2-11H,1H3,(H,26,27,30)(H2,28,29,31)

AuxInfo 1/1/N:20,1,2,3,4,5,6,7,8,9,10,18,12,13,14,15,11,16,17,19,21,32,29,30,31,22,25,23,24,26,27,28/E:(2,3)(5,6)(23,24,25)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFClHHHHHHHHHHHHHHHH/rB:;;d1;s2;;d3;d6;;;s9;s1d2;s3d9;s4d5;s6d10;s7d11;s8;;;s18;s11;s10d17;s12s19;s13s19;s17s18;d18;d19;s14s15;s21;s21;s21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s23;s24;s25;/rC:.8606,-3.2654,0;2.5956,-3.2679,0;-.0076,-7.7617,0;.862,-2.2602,0;2.597,-2.2627,0;;-.8789,-8.263,0;-.8675,.4975,0;-.8729,-6.2579,0;.8675,1.5027,0;-1.7442,-6.7592,0;1.7273,-3.7642,0;-.0091,-6.7616,0;1.7303,-1.7538,0;.8675,.4975,0;-1.7516,-7.7643,0;-.8675,1.5027,0;-1.7379,3.0001,0;.8591,-5.2629,0;-2.6054,3.4976,0;-2.608,-6.2554,0;0,2.0104,0;1.7259,-4.7642,0;.8577,-6.2629,0;-1.735,2.0001,0;-.8734,3.5027,0;-.0062,-4.7616,0;1.7328,-.0038,0;-3.1118,-7.1192,0;-2.1042,-5.3916,0;-3.4718,-5.7516,0;-2.6183,-8.2631,0;.4276,-3.5154,0;3.0279,-3.5192,0;.4254,-8.0117,0;.4286,-2.0108,0;3.0311,-2.0146,0;0,-.5,0;-.8781,-8.763,0;-1.3001,.2469,0;-.8715,-5.7579,0;1.3012,1.7514,0;-2.3567,3.9313,0;-2.8542,3.0638,0;-3.0392,3.7463,0;2.1585,-5.0148,0;1.2903,-6.5135,0;-2.1673,1.7489,0;

Duplicates CHEMBL5198174

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198174.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198174.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198174.sdf

Formula	C₂₁H₁₆ClF₃N₄O₃
MW	464.84
InChIKey	YOTGTGROCWZBIG-BIHGAMHLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	6.3675
PSA	92.35
MR	113.799
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.20062
PM7_Total_Energy_ev	-6090.12146
PM7_Electronic_Energy_ev	-42745.41265
PM7_Dipole_Debye	7.00134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.953
PM7_LUMO_Energy_ev	-1.149
PM7_COSMO_Area_square_ang	445.6
PM7_COSMO_Volue_cubic_ang	489.28
PM7_Electron_Affinity_ev	1.149
PM7_Ionization_Energy_ev	8.953
PM7_Energy_Gap_ev	7.804
PM7_Global_Hardness_ev	3.902
PM7_Global_Softness_ev	0.25627883136852897
PM7_Chemical_Potential_ev	-5.051
PM7_Electronigativity_ev	5.051
PM7_Back_Donation_Energy_ev	-0.9755
PM7_Electrophilicity_ev	3.2691697847257815
OPENEYE_Name	~{N}-[5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridyl]acetamide
SMILES	c1cc(ccc1NC(=O)Nc2ccc(c(c2)C(F)(F)F)Cl)Oc3ccc(nc3)NC(=O)C
Canonical_SMILES	O=C(Nc1ccc(c(c1)C(F)(F)F)Cl)Nc1ccc(cc1)Oc1ccc(nc1)NC(=O)C
InChI	1/C21H16ClF3N4O3/c1-12(30)27-19-9-7-16(11-26-19)32-15-5-2-13(3-6-15)28-20(31)29-14-4-8-18(22)17(10-14)21(23,24)25/h2-11H,1H3,(H,26,27,30)(H2,28,29,31)/f/h27-29H
InChI_3D	1S/C21H16ClF3N4O3/c1-12(30)27-19-9-7-16(11-26-19)32-15-5-2-13(3-6-15)28-20(31)29-14-4-8-18(22)17(10-14)21(23,24)25/h2-11H,1H3,(H,26,27,30)(H2,28,29,31)
AuxInfo	1/1/N:20,1,2,3,4,5,6,7,8,9,10,18,12,13,14,15,11,16,17,19,21,32,29,30,31,22,25,23,24,26,27,28/E:(2,3)(5,6)(23,24,25)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFClHHHHHHHHHHHHHHHH/rB:;;d1;s2;;d3;d6;;;s9;s1d2;s3d9;s4d5;s6d10;s7d11;s8;;;s18;s11;s10d17;s12s19;s13s19;s17s18;d18;d19;s14s15;s21;s21;s21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s23;s24;s25;/rC:.8606,-3.2654,0;2.5956,-3.2679,0;-.0076,-7.7617,0;.862,-2.2602,0;2.597,-2.2627,0;;-.8789,-8.263,0;-.8675,.4975,0;-.8729,-6.2579,0;.8675,1.5027,0;-1.7442,-6.7592,0;1.7273,-3.7642,0;-.0091,-6.7616,0;1.7303,-1.7538,0;.8675,.4975,0;-1.7516,-7.7643,0;-.8675,1.5027,0;-1.7379,3.0001,0;.8591,-5.2629,0;-2.6054,3.4976,0;-2.608,-6.2554,0;0,2.0104,0;1.7259,-4.7642,0;.8577,-6.2629,0;-1.735,2.0001,0;-.8734,3.5027,0;-.0062,-4.7616,0;1.7328,-.0038,0;-3.1118,-7.1192,0;-2.1042,-5.3916,0;-3.4718,-5.7516,0;-2.6183,-8.2631,0;.4276,-3.5154,0;3.0279,-3.5192,0;.4254,-8.0117,0;.4286,-2.0108,0;3.0311,-2.0146,0;0,-.5,0;-.8781,-8.763,0;-1.3001,.2469,0;-.8715,-5.7579,0;1.3012,1.7514,0;-2.3567,3.9313,0;-2.8542,3.0638,0;-3.0392,3.7463,0;2.1585,-5.0148,0;1.2903,-6.5135,0;-2.1673,1.7489,0;
Duplicates	CHEMBL5198174
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198174.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198174.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198174.sdf