CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193436 (2535935)

Formula C₂₅H₁₉F₅N₆O₅S

MW 610.52

InChIKey GOQUVLJOFUKMGN-UKPSDQQKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.72

logP 6.547

PSA 144.02

MR 138.11

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.36191

PM7_Total_Energy_ev -8424.4177

PM7_Electronic_Energy_ev -73596.44884

PM7_Dipole_Debye 10.29614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.418

PM7_LUMO_Energy_ev -1.517

PM7_COSMO_Area_square_ang 508.49

PM7_COSMO_Volue_cubic_ang 643.99

PM7_Electron_Affinity_ev 1.517

PM7_Ionization_Energy_ev 9.418

PM7_Energy_Gap_ev 7.901

PM7_Global_Hardness_ev 3.9505

PM7_Global_Softness_ev 0.25313251487153526

PM7_Chemical_Potential_ev -5.4675

PM7_Electronigativity_ev 5.4675

PM7_Back_Donation_Energy_ev -0.987625

PM7_Electrophilicity_ev 3.7835155360081

OPENEYE_Name 1-[5-fluoro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxy-phenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridyl]urea

SMILES c1cc(c(cc1c2cc(c(cc2F)N(c3ccc(cn3)S(=O)(=O)Nc4ncccn4)C(=O)NC)OC)OC(F)(F)F)F

Canonical_SMILES CNC(=O)N(c1cc(F)c(cc1OC)c1ccc(c(c1)OC(F)(F)F)F)c1ccc(cn1)S(=O)(=O)Nc1ncccn1

InChI 1/C25H19F5N6O5S/c1-31-24(37)36(22-7-5-15(13-34-22)42(38,39)35-23-32-8-3-9-33-23)19-12-18(27)16(11-21(19)40-2)14-4-6-17(26)20(10-14)41-25(28,29)30/h3-13H,1-2H3,(H,31,37)(H,32,33,35)/f/h31,35H

InChI_3D 1S/C25H19F5N6O5S/c1-31-24(37)36(22-7-5-15(13-34-22)42(38,39)35-23-32-8-3-9-33-23)19-12-18(27)16(11-21(19)40-2)14-4-6-17(26)20(10-14)41-25(28,29)30/h3-13H,1-2H3,(H,31,37)(H,32,33,35)

AuxInfo 1/1/N:23,24,5,1,3,2,4,9,10,6,7,8,11,12,19,13,17,18,14,16,15,20,21,22,25,37,38,39,40,41,30,27,28,26,29,31,32,33,34,35,36,42/E:(8,9)(28,29,30)(32,33)(38,39)/F:m/E:m/CRV:42.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFFFFFSHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;d5;s5;;s1d6;d7s12;s8;s7d14;s6;s2d16;d8s13;s3d11;s4;;;;;;s11d20;s9d21;d10s21;s21;s22s23;s14s20s22;d22;;;s15s24;s16s25;s17;s18;s25;s25;s25;s19s29d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s29;s30;/rC:-.8765,7.2515,0;-.8751,8.2567,0;;-.8675,.4975,0;2.6026,-3.5099,0;-2.6115,7.254,0;-.8749,5.254,0;-2.6114,4.2514,0;1.7314,-3.0086,0;3.4665,-3.0063,0;.8675,1.5027,0;-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;-2.6189,5.2565,0;.8675,.4975,0;-.8675,1.5027,0;2.5966,-1.505,0;-2.5995,1.4976,0;-4.3316,1.4925,0;.8557,4.2566,0;-4.9922,8.6307,0;0,2.0104,0;1.7242,-2.0037,0;3.4678,-2.0063,0;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;-.0095,3.7553,0;-4.1269,9.132,0;-1.7404,9.7657,0;-3.4857,5.7552,0;-4.4909,7.7654,0;-5.4935,9.4959,0;-5.8575,8.1294,0;1.7328,-.0038,0;-.4442,7.0003,0;-.441,8.5048,0;0,-.5,0;-1.3001,.2469,0;2.604,-4.0099,0;-3.0445,7.004,0;-.4419,5.504,0;-3.0433,3.9995,0;1.2995,-3.2605,0;3.8999,-3.2557,0;1.3012,1.7514,0;-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;3.0315,-.2556,0;-3.4685,2.495,0;

Duplicates CHEMBL5193436

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193436.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193436.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193436.sdf

Formula	C₂₅H₁₉F₅N₆O₅S
MW	610.52
InChIKey	GOQUVLJOFUKMGN-UKPSDQQKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.72
logP	6.547
PSA	144.02
MR	138.11
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.36191
PM7_Total_Energy_ev	-8424.4177
PM7_Electronic_Energy_ev	-73596.44884
PM7_Dipole_Debye	10.29614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.418
PM7_LUMO_Energy_ev	-1.517
PM7_COSMO_Area_square_ang	508.49
PM7_COSMO_Volue_cubic_ang	643.99
PM7_Electron_Affinity_ev	1.517
PM7_Ionization_Energy_ev	9.418
PM7_Energy_Gap_ev	7.901
PM7_Global_Hardness_ev	3.9505
PM7_Global_Softness_ev	0.25313251487153526
PM7_Chemical_Potential_ev	-5.4675
PM7_Electronigativity_ev	5.4675
PM7_Back_Donation_Energy_ev	-0.987625
PM7_Electrophilicity_ev	3.7835155360081
OPENEYE_Name	1-[5-fluoro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxy-phenyl]-3-methyl-1-[5-(pyrimidin-2-ylsulfamoyl)-2-pyridyl]urea
SMILES	c1cc(c(cc1c2cc(c(cc2F)N(c3ccc(cn3)S(=O)(=O)Nc4ncccn4)C(=O)NC)OC)OC(F)(F)F)F
Canonical_SMILES	CNC(=O)N(c1cc(F)c(cc1OC)c1ccc(c(c1)OC(F)(F)F)F)c1ccc(cn1)S(=O)(=O)Nc1ncccn1
InChI	1/C25H19F5N6O5S/c1-31-24(37)36(22-7-5-15(13-34-22)42(38,39)35-23-32-8-3-9-33-23)19-12-18(27)16(11-21(19)40-2)14-4-6-17(26)20(10-14)41-25(28,29)30/h3-13H,1-2H3,(H,31,37)(H,32,33,35)/f/h31,35H
InChI_3D	1S/C25H19F5N6O5S/c1-31-24(37)36(22-7-5-15(13-34-22)42(38,39)35-23-32-8-3-9-33-23)19-12-18(27)16(11-21(19)40-2)14-4-6-17(26)20(10-14)41-25(28,29)30/h3-13H,1-2H3,(H,31,37)(H,32,33,35)
AuxInfo	1/1/N:23,24,5,1,3,2,4,9,10,6,7,8,11,12,19,13,17,18,14,16,15,20,21,22,25,37,38,39,40,41,30,27,28,26,29,31,32,33,34,35,36,42/E:(8,9)(28,29,30)(32,33)(38,39)/F:m/E:m/CRV:42.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFFFFFSHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;d5;s5;;s1d6;d7s12;s8;s7d14;s6;s2d16;d8s13;s3d11;s4;;;;;;s11d20;s9d21;d10s21;s21;s22s23;s14s20s22;d22;;;s15s24;s16s25;s17;s18;s25;s25;s25;s19s29d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s29;s30;/rC:-.8765,7.2515,0;-.8751,8.2567,0;;-.8675,.4975,0;2.6026,-3.5099,0;-2.6115,7.254,0;-.8749,5.254,0;-2.6114,4.2514,0;1.7314,-3.0086,0;3.4665,-3.0063,0;.8675,1.5027,0;-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;-2.6189,5.2565,0;.8675,.4975,0;-.8675,1.5027,0;2.5966,-1.505,0;-2.5995,1.4976,0;-4.3316,1.4925,0;.8557,4.2566,0;-4.9922,8.6307,0;0,2.0104,0;1.7242,-2.0037,0;3.4678,-2.0063,0;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;-.0095,3.7553,0;-4.1269,9.132,0;-1.7404,9.7657,0;-3.4857,5.7552,0;-4.4909,7.7654,0;-5.4935,9.4959,0;-5.8575,8.1294,0;1.7328,-.0038,0;-.4442,7.0003,0;-.441,8.5048,0;0,-.5,0;-1.3001,.2469,0;2.604,-4.0099,0;-3.0445,7.004,0;-.4419,5.504,0;-3.0433,3.9995,0;1.2995,-3.2605,0;3.8999,-3.2557,0;1.3012,1.7514,0;-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;3.0315,-.2556,0;-3.4685,2.495,0;
Duplicates	CHEMBL5193436
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193436.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193436.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193436.sdf