CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196259_s0 (2539028)

Formula C₃₄H₂₅ClF₃N₅O₂S

MW 660.12

InChIKey XLIRIXDHTSWQIN-YDRVLUJMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.31

logP 8.7032

PSA 124.47

MR 175.959

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.07319

PM7_Total_Energy_ev -7874.49569

PM7_Electronic_Energy_ev -79116.8281

PM7_Dipole_Debye 7.60339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.205

PM7_LUMO_Energy_ev -0.824

PM7_COSMO_Area_square_ang 550.81

PM7_COSMO_Volue_cubic_ang 739.75

PM7_Electron_Affinity_ev 0.824

PM7_Ionization_Energy_ev 8.205

PM7_Energy_Gap_ev 7.381

PM7_Global_Hardness_ev 3.6905

PM7_Global_Softness_ev 0.27096599376778213

PM7_Chemical_Potential_ev -4.5145

PM7_Electronigativity_ev 4.5145

PM7_Back_Donation_Energy_ev -0.922625

PM7_Electrophilicity_ev 2.7612397032922367

OPENEYE_Name (2~{S})-5-(2-chlorophenyl)sulfanyl-2-[6-(3,4-difluoroanilino)-2-pyridyl]-2-[6-[(4-fluorophenyl)methylamino]-2-pyridyl]-4-hydroxy-1,3-dihydropyridin-6-one

SMILES c1ccc(c(c1)SC2=C(CC(NC2=O)(c3cccc(n3)Nc4ccc(c(c4)F)F)c5cccc(n5)NCc6ccc(cc6)F)O)Cl

Canonical_SMILES Fc1ccc(cc1)CNc1cccc(n1)[C@@]1(CC(=C(C(=O)N1)Sc1ccccc1Cl)O)c1cccc(n1)Nc1ccc(c(c1)F)F

InChI 1/C34H25ClF3N5O2S/c35-23-5-1-2-6-27(23)46-32-26(44)18-34(43-33(32)45,28-7-3-9-30(41-28)39-19-20-11-13-21(36)14-12-20)29-8-4-10-31(42-29)40-22-15-16-24(37)25(38)17-22/h1-17,44H,18-19H2,(H,39,41)(H,40,42)(H,43,45)/f/h39-40,43H

InChI_3D 1S/C34H25ClF3N5O2S/c35-23-5-1-2-6-27(23)46-32-26(44)18-34(43-33(32)45,28-7-3-9-30(41-28)39-19-20-11-13-21(36)14-12-20)29-8-4-10-31(42-29)40-22-15-16-24(37)25(38)17-22/h1-17,44H,18-19H2,(H,39,41)(H,40,42)(H,43,45)/t34-/m0/s1

AuxInfo 1/1/N:2,1,4,3,12,11,14,13,16,15,5,6,8,9,7,10,17,32,34,18,20,19,24,21,22,30,23,26,25,28,27,29,31,33,46,42,43,44,39,38,36,35,37,41,40,45/E:(11,12)(13,14)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d5;s6;d7;s1;s2;d3;d4;s3;s4;;s5d6;s7d17;s8d9;s10;s17d21;d11;d12s23;s13;s14;d15;d16;;d29;s29;s30;s25s26s32;s18;d25s27;d26s28;s31s33;s19s27;s28s34;d31;s30;s20;s21;s22;s23s29;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s32;s32;s34;s34;s37;s38;s39;s41;/rC:-2.3039,8.953,0;-1.3166,8.7934,0;;-4.3031,-.392,0;-3.7008,-3.7974,0;-2.071,-4.3924,0;.8741,3.504,0;-4.0455,-4.7417,0;-2.4157,-5.3367,0;.8727,4.504,0;-2.9402,8.1816,0;-.9622,7.8527,0;-.8675,.4975,0;-3.9656,.5493,0;.8675,.4975,0;-3.661,-1.1587,0;2.6092,3.5014,0;-2.7153,-3.6276,0;1.7379,3.0001,0;-3.4047,-5.5161,0;1.744,5.0053,0;2.6167,4.5065,0;-2.5858,7.241,0;-1.595,7.0717,0;-.8675,1.5027,0;-2.9761,.7258,0;.8675,1.5027,0;-2.6714,-.9822,0;-3.0872,4.2516,0;-3.7225,3.4793,0;-2.0961,4.0839,0;-3.3767,2.541,0;-2.3856,2.3732,0;-2.3723,-2.6882,0;0,2.0104,0;-2.3239,-.039,0;-1.7403,3.1438,0;1.735,2.0001,0;-2.0294,-1.7489,0;-1.4609,4.8562,0;-4.7085,3.6462,0;-3.7477,-6.4554,0;1.7425,6.0053,0;3.4834,5.0053,0;-3.6994,5.891,0;-1.2424,6.136,0;-2.4802,9.4209,0;-1.0002,9.1804,0;0,-.5,0;-4.7953,-.4798,0;-4.0212,-3.4136,0;-1.5786,-4.3054,0;.4407,3.2546,0;-4.5383,-4.8265,0;-2.0936,-5.7191,0;.4397,4.754,0;-3.4334,8.2636,0;-.4686,7.7729,0;-1.3001,.2469,0;-4.2883,.9313,0;1.3001,.2469,0;-3.8318,-1.6286,0;3.0411,3.2495,0;-3.3738,2.041,0;-3.8687,2.4517,0;-1.9027,-2.8597,0;-2.842,-2.5168,0;-1.2473,3.0604,0;2.1673,1.7489,0;-1.5369,-1.6625,0;-5.0272,3.2609,0;

Duplicates CHEMBL5196259_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196259_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196259_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196259_s0.sdf

Formula	C₃₄H₂₅ClF₃N₅O₂S
MW	660.12
InChIKey	XLIRIXDHTSWQIN-YDRVLUJMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.31
logP	8.7032
PSA	124.47
MR	175.959
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.07319
PM7_Total_Energy_ev	-7874.49569
PM7_Electronic_Energy_ev	-79116.8281
PM7_Dipole_Debye	7.60339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.205
PM7_LUMO_Energy_ev	-0.824
PM7_COSMO_Area_square_ang	550.81
PM7_COSMO_Volue_cubic_ang	739.75
PM7_Electron_Affinity_ev	0.824
PM7_Ionization_Energy_ev	8.205
PM7_Energy_Gap_ev	7.381
PM7_Global_Hardness_ev	3.6905
PM7_Global_Softness_ev	0.27096599376778213
PM7_Chemical_Potential_ev	-4.5145
PM7_Electronigativity_ev	4.5145
PM7_Back_Donation_Energy_ev	-0.922625
PM7_Electrophilicity_ev	2.7612397032922367
OPENEYE_Name	(2~{S})-5-(2-chlorophenyl)sulfanyl-2-[6-(3,4-difluoroanilino)-2-pyridyl]-2-[6-[(4-fluorophenyl)methylamino]-2-pyridyl]-4-hydroxy-1,3-dihydropyridin-6-one
SMILES	c1ccc(c(c1)SC2=C(CC(NC2=O)(c3cccc(n3)Nc4ccc(c(c4)F)F)c5cccc(n5)NCc6ccc(cc6)F)O)Cl
Canonical_SMILES	Fc1ccc(cc1)CNc1cccc(n1)[C@@]1(CC(=C(C(=O)N1)Sc1ccccc1Cl)O)c1cccc(n1)Nc1ccc(c(c1)F)F
InChI	1/C34H25ClF3N5O2S/c35-23-5-1-2-6-27(23)46-32-26(44)18-34(43-33(32)45,28-7-3-9-30(41-28)39-19-20-11-13-21(36)14-12-20)29-8-4-10-31(42-29)40-22-15-16-24(37)25(38)17-22/h1-17,44H,18-19H2,(H,39,41)(H,40,42)(H,43,45)/f/h39-40,43H
InChI_3D	1S/C34H25ClF3N5O2S/c35-23-5-1-2-6-27(23)46-32-26(44)18-34(43-33(32)45,28-7-3-9-30(41-28)39-19-20-11-13-21(36)14-12-20)29-8-4-10-31(42-29)40-22-15-16-24(37)25(38)17-22/h1-17,44H,18-19H2,(H,39,41)(H,40,42)(H,43,45)/t34-/m0/s1
AuxInfo	1/1/N:2,1,4,3,12,11,14,13,16,15,5,6,8,9,7,10,17,32,34,18,20,19,24,21,22,30,23,26,25,28,27,29,31,33,46,42,43,44,39,38,36,35,37,41,40,45/E:(11,12)(13,14)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d5;s6;d7;s1;s2;d3;d4;s3;s4;;s5d6;s7d17;s8d9;s10;s17d21;d11;d12s23;s13;s14;d15;d16;;d29;s29;s30;s25s26s32;s18;d25s27;d26s28;s31s33;s19s27;s28s34;d31;s30;s20;s21;s22;s23s29;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s32;s32;s34;s34;s37;s38;s39;s41;/rC:-2.3039,8.953,0;-1.3166,8.7934,0;;-4.3031,-.392,0;-3.7008,-3.7974,0;-2.071,-4.3924,0;.8741,3.504,0;-4.0455,-4.7417,0;-2.4157,-5.3367,0;.8727,4.504,0;-2.9402,8.1816,0;-.9622,7.8527,0;-.8675,.4975,0;-3.9656,.5493,0;.8675,.4975,0;-3.661,-1.1587,0;2.6092,3.5014,0;-2.7153,-3.6276,0;1.7379,3.0001,0;-3.4047,-5.5161,0;1.744,5.0053,0;2.6167,4.5065,0;-2.5858,7.241,0;-1.595,7.0717,0;-.8675,1.5027,0;-2.9761,.7258,0;.8675,1.5027,0;-2.6714,-.9822,0;-3.0872,4.2516,0;-3.7225,3.4793,0;-2.0961,4.0839,0;-3.3767,2.541,0;-2.3856,2.3732,0;-2.3723,-2.6882,0;0,2.0104,0;-2.3239,-.039,0;-1.7403,3.1438,0;1.735,2.0001,0;-2.0294,-1.7489,0;-1.4609,4.8562,0;-4.7085,3.6462,0;-3.7477,-6.4554,0;1.7425,6.0053,0;3.4834,5.0053,0;-3.6994,5.891,0;-1.2424,6.136,0;-2.4802,9.4209,0;-1.0002,9.1804,0;0,-.5,0;-4.7953,-.4798,0;-4.0212,-3.4136,0;-1.5786,-4.3054,0;.4407,3.2546,0;-4.5383,-4.8265,0;-2.0936,-5.7191,0;.4397,4.754,0;-3.4334,8.2636,0;-.4686,7.7729,0;-1.3001,.2469,0;-4.2883,.9313,0;1.3001,.2469,0;-3.8318,-1.6286,0;3.0411,3.2495,0;-3.3738,2.041,0;-3.8687,2.4517,0;-1.9027,-2.8597,0;-2.842,-2.5168,0;-1.2473,3.0604,0;2.1673,1.7489,0;-1.5369,-1.6625,0;-5.0272,3.2609,0;
Duplicates	CHEMBL5196259_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196259_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196259_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196259_s0.sdf