CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187876 (2529815)

Formula C₂₄H₁₈ClF₃N₄O₆S

MW 582.94

InChIKey PFJJUJBDSFKUPD-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.45

logP 7.2765

PSA 132.24

MR 134.278

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.98816

PM7_Total_Energy_ev -7545.37605

PM7_Electronic_Energy_ev -64182.59865

PM7_Dipole_Debye 9.26434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.453

PM7_LUMO_Energy_ev -1.14

PM7_COSMO_Area_square_ang 501.33

PM7_COSMO_Volue_cubic_ang 608.38

PM7_Electron_Affinity_ev 1.14

PM7_Ionization_Energy_ev 9.453

PM7_Energy_Gap_ev 8.313

PM7_Global_Hardness_ev 4.1565

PM7_Global_Softness_ev 0.24058703235895584

PM7_Chemical_Potential_ev -5.2965

PM7_Electronigativity_ev 5.2965

PM7_Back_Donation_Energy_ev -1.039125

PM7_Electrophilicity_ev 3.3745834536268493

OPENEYE_Name methyl ~{N}-[5-chloro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-~{N}-[5-(isoxazol-3-ylsulfamoyl)-2-pyridyl]carbamate

SMILES c1cc(cc(c1)C(F)(F)F)c2cc(c(cc2Cl)N(c3ccc(cn3)S(=O)(=O)Nc4ccon4)C(=O)OC)OC

Canonical_SMILES COC(=O)N(c1cc(Cl)c(cc1OC)c1cccc(c1)C(F)(F)F)c1ccc(cn1)S(=O)(=O)Nc1nocc1

InChI 1/C24H18ClF3N4O6S/c1-36-20-11-17(14-4-3-5-15(10-14)24(26,27)28)18(25)12-19(20)32(23(33)37-2)22-7-6-16(13-29-22)39(34,35)31-21-8-9-38-30-21/h3-13H,1-2H3,(H,30,31)/f/h31H

InChI_3D 1S/C24H18ClF3N4O6S/c1-36-20-11-17(14-4-3-5-15(10-14)24(26,27)28)18(25)12-19(20)32(23(33)37-2)22-7-6-16(13-29-22)39(34,35)31-21-8-9-38-30-21/h3-13H,1-2H3,(H,30,31)

AuxInfo 1/1/N:22,23,1,2,3,4,5,6,11,7,8,9,10,12,14,17,13,18,15,16,20,19,21,24,39,35,36,37,25,26,27,28,29,30,31,33,34,32,38/E:(26,27,28)(34,35)/F:m/E:m/CRV:39.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFFSClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;;d6;s2d7;d8s12;d3s7;s9;s8d15;s4d10;d9s13;s5;s6;;;;s14;s10d19;d20;s20;s15s19s21;d21;;;s11s26;s16s22;s21s23;s24;s24;s24;s17s27d30d31;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s27;/rC:-.8707,7.5053,0;-.8765,6.5053,0;-1.7397,8.0104,0;;-.8675,.4975,0;3.4067,-2.0939,0;-2.6116,6.5104,0;-.8727,4.504,0;-2.6092,3.5014,0;.8675,1.5027,0;3.095,-3.044,0;-1.7425,6.0053,0;-1.744,5.0053,0;-2.6146,7.5155,0;-1.7379,3.0001,0;-.8741,3.504,0;.8675,.4975,0;-2.6167,4.5065,0;-.8675,1.5027,0;2.5966,-1.505,0;-2.5995,1.4976,0;.8579,3.5066,0;-3.4611,-.005,0;-3.4792,8.0181,0;0,2.0104,0;1.7848,-2.0916,0;2.5981,-.505,0;-1.735,2.0001,0;-3.467,1.995,0;2.2341,.8615,0;1.2315,-.8691,0;2.0946,-3.0472,0;-.0073,3.0053,0;-2.5966,.4976,0;-2.9767,8.8826,0;-3.9817,7.1535,0;-4.3438,8.5206,0;1.7328,-.0038,0;-3.4834,5.0052,0;-.4366,7.7534,0;-.4442,6.254,0;-1.7368,8.5104,0;0,-.5,0;-1.3001,.2469,0;3.8825,-1.9401,0;-3.0446,6.2604,0;-.4397,4.754,0;-3.0411,3.2495,0;1.3012,1.7514,0;3.389,-3.4484,0;.6073,3.9392,0;1.1086,3.0739,0;1.2906,3.7572,0;-3.2099,-.4372,0;-3.7124,.4273,0;-3.8934,-.2562,0;3.0315,-.2556,0;

Duplicates CHEMBL5187876

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187876.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187876.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187876.sdf

Formula	C₂₄H₁₈ClF₃N₄O₆S
MW	582.94
InChIKey	PFJJUJBDSFKUPD-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.45
logP	7.2765
PSA	132.24
MR	134.278
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.98816
PM7_Total_Energy_ev	-7545.37605
PM7_Electronic_Energy_ev	-64182.59865
PM7_Dipole_Debye	9.26434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.453
PM7_LUMO_Energy_ev	-1.14
PM7_COSMO_Area_square_ang	501.33
PM7_COSMO_Volue_cubic_ang	608.38
PM7_Electron_Affinity_ev	1.14
PM7_Ionization_Energy_ev	9.453
PM7_Energy_Gap_ev	8.313
PM7_Global_Hardness_ev	4.1565
PM7_Global_Softness_ev	0.24058703235895584
PM7_Chemical_Potential_ev	-5.2965
PM7_Electronigativity_ev	5.2965
PM7_Back_Donation_Energy_ev	-1.039125
PM7_Electrophilicity_ev	3.3745834536268493
OPENEYE_Name	methyl ~{N}-[5-chloro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-~{N}-[5-(isoxazol-3-ylsulfamoyl)-2-pyridyl]carbamate
SMILES	c1cc(cc(c1)C(F)(F)F)c2cc(c(cc2Cl)N(c3ccc(cn3)S(=O)(=O)Nc4ccon4)C(=O)OC)OC
Canonical_SMILES	COC(=O)N(c1cc(Cl)c(cc1OC)c1cccc(c1)C(F)(F)F)c1ccc(cn1)S(=O)(=O)Nc1nocc1
InChI	1/C24H18ClF3N4O6S/c1-36-20-11-17(14-4-3-5-15(10-14)24(26,27)28)18(25)12-19(20)32(23(33)37-2)22-7-6-16(13-29-22)39(34,35)31-21-8-9-38-30-21/h3-13H,1-2H3,(H,30,31)/f/h31H
InChI_3D	1S/C24H18ClF3N4O6S/c1-36-20-11-17(14-4-3-5-15(10-14)24(26,27)28)18(25)12-19(20)32(23(33)37-2)22-7-6-16(13-29-22)39(34,35)31-21-8-9-38-30-21/h3-13H,1-2H3,(H,30,31)
AuxInfo	1/1/N:22,23,1,2,3,4,5,6,11,7,8,9,10,12,14,17,13,18,15,16,20,19,21,24,39,35,36,37,25,26,27,28,29,30,31,33,34,32,38/E:(26,27,28)(34,35)/F:m/E:m/CRV:39.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFFSClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;;d6;s2d7;d8s12;d3s7;s9;s8d15;s4d10;d9s13;s5;s6;;;;s14;s10d19;d20;s20;s15s19s21;d21;;;s11s26;s16s22;s21s23;s24;s24;s24;s17s27d30d31;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s27;/rC:-.8707,7.5053,0;-.8765,6.5053,0;-1.7397,8.0104,0;;-.8675,.4975,0;3.4067,-2.0939,0;-2.6116,6.5104,0;-.8727,4.504,0;-2.6092,3.5014,0;.8675,1.5027,0;3.095,-3.044,0;-1.7425,6.0053,0;-1.744,5.0053,0;-2.6146,7.5155,0;-1.7379,3.0001,0;-.8741,3.504,0;.8675,.4975,0;-2.6167,4.5065,0;-.8675,1.5027,0;2.5966,-1.505,0;-2.5995,1.4976,0;.8579,3.5066,0;-3.4611,-.005,0;-3.4792,8.0181,0;0,2.0104,0;1.7848,-2.0916,0;2.5981,-.505,0;-1.735,2.0001,0;-3.467,1.995,0;2.2341,.8615,0;1.2315,-.8691,0;2.0946,-3.0472,0;-.0073,3.0053,0;-2.5966,.4976,0;-2.9767,8.8826,0;-3.9817,7.1535,0;-4.3438,8.5206,0;1.7328,-.0038,0;-3.4834,5.0052,0;-.4366,7.7534,0;-.4442,6.254,0;-1.7368,8.5104,0;0,-.5,0;-1.3001,.2469,0;3.8825,-1.9401,0;-3.0446,6.2604,0;-.4397,4.754,0;-3.0411,3.2495,0;1.3012,1.7514,0;3.389,-3.4484,0;.6073,3.9392,0;1.1086,3.0739,0;1.2906,3.7572,0;-3.2099,-.4372,0;-3.7124,.4273,0;-3.8934,-.2562,0;3.0315,-.2556,0;
Duplicates	CHEMBL5187876
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187876.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187876.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187876.sdf