CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197408 (2540274)

Formula C₂₅H₂₀ClF₄N₅O₆S

MW 629.98

InChIKey LHEZYLNMOXZJHY-SHHOZWNJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.81

logP 7.3018

PSA 144.27

MR 142.44

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.52117

PM7_Total_Energy_ev -8346.82345

PM7_Electronic_Energy_ev -72131.16373

PM7_Dipole_Debye 7.66969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.36

PM7_LUMO_Energy_ev -1.288

PM7_COSMO_Area_square_ang 539.67

PM7_COSMO_Volue_cubic_ang 665.27

PM7_Electron_Affinity_ev 1.288

PM7_Ionization_Energy_ev 9.36

PM7_Energy_Gap_ev 8.072

PM7_Global_Hardness_ev 4.036

PM7_Global_Softness_ev 0.24777006937561943

PM7_Chemical_Potential_ev -5.324

PM7_Electronigativity_ev 5.324

PM7_Back_Donation_Energy_ev -1.009

PM7_Electrophilicity_ev 3.511518334985134

OPENEYE_Name 1-[5-chloro-4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-2-methoxy-phenyl]-1-[5-(isoxazol-3-ylsulfamoyl)-2-pyridyl]-3-methyl-urea

SMILES c1cc(c(cc1c2cc(c(cc2Cl)N(c3ccc(cn3)S(=O)(=O)Nc4ccon4)C(=O)NC)OC)OCC(F)(F)F)F

Canonical_SMILES CNC(=O)N(c1cc(Cl)c(cc1OC)c1ccc(c(c1)OCC(F)(F)F)F)c1ccc(cn1)S(=O)(=O)Nc1nocc1

InChI 1/C25H20ClF4N5O6S/c1-31-24(36)35(23-6-4-15(12-32-23)42(37,38)34-22-7-8-41-33-22)19-11-17(26)16(10-21(19)39-2)14-3-5-18(27)20(9-14)40-13-25(28,29)30/h3-12H,13H2,1-2H3,(H,31,36)(H,33,34)/f/h31,34H

InChI_3D 1S/C25H20ClF4N5O6S/c1-31-24(36)35(23-6-4-15(12-32-23)42(37,38)34-22-7-8-41-33-22)19-11-17(26)16(10-21(19)39-2)14-3-5-18(27)20(9-14)40-13-25(28,29)30/h3-12H,13H2,1-2H3,(H,31,36)(H,33,34)

AuxInfo 1/1/N:22,23,1,3,2,4,5,10,6,7,8,9,24,11,17,12,18,16,13,15,14,20,19,21,25,42,37,38,39,40,29,26,27,28,30,31,32,33,35,36,34,41/E:(28,29,30)(37,38)/F:m/E:m/CRV:42.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOFFFFSClHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;d5;s1d6;d7s11;s8;s7d13;s6;s2d15;s3d9;d8s12;s4;s5;;;;;s24;s9d19;d20;s20;s21s22;s13s19s21;d21;;;s10s27;s14s23;s15s24;s16;s25;s25;s25;s17s28d32d33;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;/rC:-.8765,7.2515,0;-.8751,8.2567,0;;-.8675,.4975,0;3.4067,-2.0939,0;-2.6115,7.254,0;-.8749,5.254,0;-2.6114,4.2514,0;.8675,1.5027,0;3.095,-3.044,0;-1.7447,6.7553,0;-1.7462,5.7553,0;-1.7402,3.7501,0;-.8763,4.254,0;-2.6101,8.2592,0;-1.7418,8.7657,0;.8675,.4975,0;-2.6189,5.2565,0;-.8675,1.5027,0;2.5966,-1.505,0;-2.5995,1.4976,0;-4.3316,1.4925,0;.8557,4.2566,0;-3.4783,9.7579,0;-3.4798,10.7579,0;0,2.0104,0;1.7848,-2.0916,0;2.5981,-.505,0;-3.467,1.995,0;-1.735,2.0001,0;-2.5966,.4976,0;2.2341,.8615,0;1.2315,-.8691,0;2.0946,-3.0472,0;-.0095,3.7553,0;-3.4768,8.7579,0;-1.7404,9.7657,0;-2.4798,10.7594,0;-4.4798,10.7564,0;-3.4813,11.7579,0;1.7328,-.0038,0;-3.4857,5.7552,0;-.4442,7.0003,0;-.441,8.5048,0;0,-.5,0;-1.3001,.2469,0;3.8825,-1.9401,0;-3.0445,7.004,0;-.4419,5.504,0;-3.0433,3.9995,0;1.3012,1.7514,0;3.389,-3.4484,0;-4.0803,1.0602,0;-4.5829,1.9248,0;-4.7639,1.2412,0;.6051,4.6892,0;1.1064,3.8239,0;1.2884,4.5072,0;-3.9783,9.7572,0;-2.9783,9.7587,0;3.0315,-.2556,0;-3.4685,2.495,0;

Duplicates CHEMBL5197408

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197408.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197408.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197408.sdf

Formula	C₂₅H₂₀ClF₄N₅O₆S
MW	629.98
InChIKey	LHEZYLNMOXZJHY-SHHOZWNJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.81
logP	7.3018
PSA	144.27
MR	142.44
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.52117
PM7_Total_Energy_ev	-8346.82345
PM7_Electronic_Energy_ev	-72131.16373
PM7_Dipole_Debye	7.66969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.36
PM7_LUMO_Energy_ev	-1.288
PM7_COSMO_Area_square_ang	539.67
PM7_COSMO_Volue_cubic_ang	665.27
PM7_Electron_Affinity_ev	1.288
PM7_Ionization_Energy_ev	9.36
PM7_Energy_Gap_ev	8.072
PM7_Global_Hardness_ev	4.036
PM7_Global_Softness_ev	0.24777006937561943
PM7_Chemical_Potential_ev	-5.324
PM7_Electronigativity_ev	5.324
PM7_Back_Donation_Energy_ev	-1.009
PM7_Electrophilicity_ev	3.511518334985134
OPENEYE_Name	1-[5-chloro-4-[4-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-2-methoxy-phenyl]-1-[5-(isoxazol-3-ylsulfamoyl)-2-pyridyl]-3-methyl-urea
SMILES	c1cc(c(cc1c2cc(c(cc2Cl)N(c3ccc(cn3)S(=O)(=O)Nc4ccon4)C(=O)NC)OC)OCC(F)(F)F)F
Canonical_SMILES	CNC(=O)N(c1cc(Cl)c(cc1OC)c1ccc(c(c1)OCC(F)(F)F)F)c1ccc(cn1)S(=O)(=O)Nc1nocc1
InChI	1/C25H20ClF4N5O6S/c1-31-24(36)35(23-6-4-15(12-32-23)42(37,38)34-22-7-8-41-33-22)19-11-17(26)16(10-21(19)39-2)14-3-5-18(27)20(9-14)40-13-25(28,29)30/h3-12H,13H2,1-2H3,(H,31,36)(H,33,34)/f/h31,34H
InChI_3D	1S/C25H20ClF4N5O6S/c1-31-24(36)35(23-6-4-15(12-32-23)42(37,38)34-22-7-8-41-33-22)19-11-17(26)16(10-21(19)39-2)14-3-5-18(27)20(9-14)40-13-25(28,29)30/h3-12H,13H2,1-2H3,(H,31,36)(H,33,34)
AuxInfo	1/1/N:22,23,1,3,2,4,5,10,6,7,8,9,24,11,17,12,18,16,13,15,14,20,19,21,25,42,37,38,39,40,29,26,27,28,30,31,32,33,35,36,34,41/E:(28,29,30)(37,38)/F:m/E:m/CRV:42.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOFFFFSClHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;d5;s1d6;d7s11;s8;s7d13;s6;s2d15;s3d9;d8s12;s4;s5;;;;;s24;s9d19;d20;s20;s21s22;s13s19s21;d21;;;s10s27;s14s23;s15s24;s16;s25;s25;s25;s17s28d32d33;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;/rC:-.8765,7.2515,0;-.8751,8.2567,0;;-.8675,.4975,0;3.4067,-2.0939,0;-2.6115,7.254,0;-.8749,5.254,0;-2.6114,4.2514,0;.8675,1.5027,0;3.095,-3.044,0;-1.7447,6.7553,0;-1.7462,5.7553,0;-1.7402,3.7501,0;-.8763,4.254,0;-2.6101,8.2592,0;-1.7418,8.7657,0;.8675,.4975,0;-2.6189,5.2565,0;-.8675,1.5027,0;2.5966,-1.505,0;-2.5995,1.4976,0;-4.3316,1.4925,0;.8557,4.2566,0;-3.4783,9.7579,0;-3.4798,10.7579,0;0,2.0104,0;1.7848,-2.0916,0;2.5981,-.505,0;-3.467,1.995,0;-1.735,2.0001,0;-2.5966,.4976,0;2.2341,.8615,0;1.2315,-.8691,0;2.0946,-3.0472,0;-.0095,3.7553,0;-3.4768,8.7579,0;-1.7404,9.7657,0;-2.4798,10.7594,0;-4.4798,10.7564,0;-3.4813,11.7579,0;1.7328,-.0038,0;-3.4857,5.7552,0;-.4442,7.0003,0;-.441,8.5048,0;0,-.5,0;-1.3001,.2469,0;3.8825,-1.9401,0;-3.0445,7.004,0;-.4419,5.504,0;-3.0433,3.9995,0;1.3012,1.7514,0;3.389,-3.4484,0;-4.0803,1.0602,0;-4.5829,1.9248,0;-4.7639,1.2412,0;.6051,4.6892,0;1.1064,3.8239,0;1.2884,4.5072,0;-3.9783,9.7572,0;-2.9783,9.7587,0;3.0315,-.2556,0;-3.4685,2.495,0;
Duplicates	CHEMBL5197408
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197408.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197408.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197408.sdf