CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187012 (2528890)

Formula C₂₀H₁₉ClF₃N₃O₃S

MW 473.9

InChIKey PNGRQONOEXJDTK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 5.1732

PSA 69.31

MR 121.105

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.52389

PM7_Total_Energy_ev -5998.16575

PM7_Electronic_Energy_ev -45589.77576

PM7_Dipole_Debye 3.07016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.993

PM7_LUMO_Energy_ev -1.048

PM7_COSMO_Area_square_ang 427.88

PM7_COSMO_Volue_cubic_ang 494.41

PM7_Electron_Affinity_ev 1.048

PM7_Ionization_Energy_ev 8.993

PM7_Energy_Gap_ev 7.945

PM7_Global_Hardness_ev 3.9725

PM7_Global_Softness_ev 0.2517306482064191

PM7_Chemical_Potential_ev -5.0205

PM7_Electronigativity_ev 5.0205

PM7_Back_Donation_Energy_ev -0.993125

PM7_Electrophilicity_ev 3.1724883889238513

OPENEYE_Name 5-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylindoline-1-carbaldehyde

SMILES c1cc(cc2c1N(CC2)C=O)S(=O)(=O)N3CCN(CC3)c4cc(cc(c4)Cl)C(F)(F)F

Canonical_SMILES O=CN1CCc2c1ccc(c2)S(=O)(=O)N1CCN(CC1)c1cc(Cl)cc(c1)C(F)(F)F

InChI 1/C20H19ClF3N3O3S/c21-16-10-15(20(22,23)24)11-17(12-16)25-5-7-27(8-6-25)31(29,30)18-1-2-19-14(9-18)3-4-26(19)13-28/h1-2,9-13H,3-8H2

InChI_3D 1S/C20H19ClF3N3O3S/c21-16-10-15(20(22,23)24)11-17(12-16)25-5-7-27(8-6-25)31(29,30)18-1-2-19-14(9-18)3-4-26(19)13-28/h1-2,9-13H,3-8H2

AuxInfo 1/0/N:2,1,14,15,16,17,18,19,3,5,4,6,13,7,8,12,10,11,9,20,31,27,28,29,22,21,23,24,25,26,30/E:(5,6)(7,8)(22,23,24)(29,30)/CRV:31.6/rA:50nCCCCCCCCCCCCCCCCCCCCNNNOOOFFFSClHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s1d7;s4d6;s2d3;d5s6;;s7;s14;;;s16;s17;s8;s9s13s15;s10s16s17;s18s19;d13;;;s20;s20;s20;s11s23d25d26;s12;s1;s2;s3;s4;s5;s6;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;-4.3353,-3.5114,0;-6.0705,-3.5164,0;-5.2073,-2.0113,0;1.736,-.0012,0;-5.1985,-4.0164,0;1.736,1.0058,0;-4.3353,-2.5114,0;;-6.0793,-2.5112,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;-3.4742,-1.0101,0;-2.6047,-2.5113,0;-2.6045,-.5063,0;-1.735,-2.0075,0;-5.1941,-5.0164,0;2.6938,1.3169,0;-3.47,-2.0101,0;-1.7306,-1.0025,0;3.981,2.4759,0;-.3641,-1.3666,0;-1.3666,.3641,0;-4.1941,-5.0121,0;-6.1941,-5.0208,0;-5.1898,-6.0164,0;-.8653,-.5013,0;-6.9468,-2.0138,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;-3.9016,-3.7601,0;-6.502,-3.7689,0;-5.2073,-1.5113,0;2.6682,2.6395,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;-3.9664,-1.0986,0;-3.6464,-.5407,0;-2.2831,-2.8941,0;-2.9262,-2.8942,0;-2.9272,-.1244,0;-2.2852,-.1216,0;-1.2423,-1.9218,0;-1.5642,-2.4774,0;

Duplicates CHEMBL5187012

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187012.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187012.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187012.sdf

Formula	C₂₀H₁₉ClF₃N₃O₃S
MW	473.9
InChIKey	PNGRQONOEXJDTK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	5.1732
PSA	69.31
MR	121.105
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.52389
PM7_Total_Energy_ev	-5998.16575
PM7_Electronic_Energy_ev	-45589.77576
PM7_Dipole_Debye	3.07016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.993
PM7_LUMO_Energy_ev	-1.048
PM7_COSMO_Area_square_ang	427.88
PM7_COSMO_Volue_cubic_ang	494.41
PM7_Electron_Affinity_ev	1.048
PM7_Ionization_Energy_ev	8.993
PM7_Energy_Gap_ev	7.945
PM7_Global_Hardness_ev	3.9725
PM7_Global_Softness_ev	0.2517306482064191
PM7_Chemical_Potential_ev	-5.0205
PM7_Electronigativity_ev	5.0205
PM7_Back_Donation_Energy_ev	-0.993125
PM7_Electrophilicity_ev	3.1724883889238513
OPENEYE_Name	5-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylindoline-1-carbaldehyde
SMILES	c1cc(cc2c1N(CC2)C=O)S(=O)(=O)N3CCN(CC3)c4cc(cc(c4)Cl)C(F)(F)F
Canonical_SMILES	O=CN1CCc2c1ccc(c2)S(=O)(=O)N1CCN(CC1)c1cc(Cl)cc(c1)C(F)(F)F
InChI	1/C20H19ClF3N3O3S/c21-16-10-15(20(22,23)24)11-17(12-16)25-5-7-27(8-6-25)31(29,30)18-1-2-19-14(9-18)3-4-26(19)13-28/h1-2,9-13H,3-8H2
InChI_3D	1S/C20H19ClF3N3O3S/c21-16-10-15(20(22,23)24)11-17(12-16)25-5-7-27(8-6-25)31(29,30)18-1-2-19-14(9-18)3-4-26(19)13-28/h1-2,9-13H,3-8H2
AuxInfo	1/0/N:2,1,14,15,16,17,18,19,3,5,4,6,13,7,8,12,10,11,9,20,31,27,28,29,22,21,23,24,25,26,30/E:(5,6)(7,8)(22,23,24)(29,30)/CRV:31.6/rA:50nCCCCCCCCCCCCCCCCCCCCNNNOOOFFFSClHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s1d7;s4d6;s2d3;d5s6;;s7;s14;;;s16;s17;s8;s9s13s15;s10s16s17;s18s19;d13;;;s20;s20;s20;s11s23d25d26;s12;s1;s2;s3;s4;s5;s6;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;-4.3353,-3.5114,0;-6.0705,-3.5164,0;-5.2073,-2.0113,0;1.736,-.0012,0;-5.1985,-4.0164,0;1.736,1.0058,0;-4.3353,-2.5114,0;;-6.0793,-2.5112,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;-3.4742,-1.0101,0;-2.6047,-2.5113,0;-2.6045,-.5063,0;-1.735,-2.0075,0;-5.1941,-5.0164,0;2.6938,1.3169,0;-3.47,-2.0101,0;-1.7306,-1.0025,0;3.981,2.4759,0;-.3641,-1.3666,0;-1.3666,.3641,0;-4.1941,-5.0121,0;-6.1941,-5.0208,0;-5.1898,-6.0164,0;-.8653,-.5013,0;-6.9468,-2.0138,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;-3.9016,-3.7601,0;-6.502,-3.7689,0;-5.2073,-1.5113,0;2.6682,2.6395,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;-3.9664,-1.0986,0;-3.6464,-.5407,0;-2.2831,-2.8941,0;-2.9262,-2.8942,0;-2.9272,-.1244,0;-2.2852,-.1216,0;-1.2423,-1.9218,0;-1.5642,-2.4774,0;
Duplicates	CHEMBL5187012
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187012.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187012.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187012.sdf