CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196956 (2539801)

Formula C₂₂H₁₃ClN₆O₃S

MW 476.9

InChIKey ZGJAATJHRWIUGO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 7

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 3.3607

PSA 136.24

MR 123.75

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.84722

PM7_Total_Energy_ev -5320.04175

PM7_Electronic_Energy_ev -43640.84317

PM7_Dipole_Debye 6.74554

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.978

PM7_LUMO_Energy_ev -1.708

PM7_COSMO_Area_square_ang 433.82

PM7_COSMO_Volue_cubic_ang 511.37

PM7_Electron_Affinity_ev 1.708

PM7_Ionization_Energy_ev 8.978

PM7_Energy_Gap_ev 7.27

PM7_Global_Hardness_ev 3.635

PM7_Global_Softness_ev 0.2751031636863824

PM7_Chemical_Potential_ev -5.343

PM7_Electronigativity_ev 5.343

PM7_Back_Donation_Energy_ev -0.90875

PM7_Electrophilicity_ev 3.926774277854195

OPENEYE_Name 2-[3-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfanyl-5-pyrazin-2-yl-1,2,4-triazol-4-yl]isoindoline-1,3-dione

SMILES c1ccc2c(c1)C(=O)N(C2=O)n3c(nnc3SCC(=O)c4ccc(cc4)Cl)c5cnccn5

Canonical_SMILES Clc1ccc(cc1)C(=O)CSc1nnc(n1N1C(=O)c2c(C1=O)cccc2)c1cnccn1

InChI 1/C22H13ClN6O3S/c23-14-7-5-13(6-8-14)18(30)12-33-22-27-26-19(17-11-24-9-10-25-17)28(22)29-20(31)15-3-1-2-4-16(15)21(29)32/h1-11H,12H2

InChI_3D 1S/C22H13ClN6O3S/c23-14-7-5-13(6-8-14)18(30)12-33-22-27-26-19(17-11-24-9-10-25-17)28(22)29-20(31)15-3-1-2-4-16(15)21(29)32/h1-11H,12H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,22,14,15,12,13,16,21,17,19,20,18,33,23,24,25,26,27,28,31,29,30,32/E:(1,2)(3,4)(5,6)(7,8)(15,16)(20,21)(31,32)/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSClHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d9;;d3;d4s12;s5d6;s7d8;s11;s16;;s12;s13;s14;s21;s9d11;s10d16;d17;d18s25;s17s18;s19s20s27;d19;d20;d21;s18s22;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;7.0087,4.4368,0;5.3596,3.8977,0;6.6964,5.3923,0;5.0473,4.8532,0;4.7059,-4.1736,0;4.0311,-3.4288,0;5.9915,-3.0089,0;1.736,0,0;1.736,-1.0071,0;6.3387,3.6944,0;5.7141,5.6053,0;5.3167,-2.264,0;5.6256,-1.3129,0;5.6246,.3047,0;2.6938,.311,0;2.6938,-1.3184,0;6.6495,2.7439,0;5.9817,1.9996,0;5.6828,-3.96,0;4.3332,-2.4703,0;6.5784,-1.0044,0;6.5775,.0002,0;5.0358,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;7.628,2.5377,0;5.3138,1.2552,0;5.4034,6.5558,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;7.4978,4.333,0;5.0262,3.5251,0;7.0314,5.7635,0;4.5577,4.9548,0;4.5535,-4.6499,0;3.5426,-3.5356,0;6.4804,-2.9041,0;5.6095,2.3335,0;6.3538,1.6657,0;

Duplicates CHEMBL5196956

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196956.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196956.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196956.sdf

Formula	C₂₂H₁₃ClN₆O₃S
MW	476.9
InChIKey	ZGJAATJHRWIUGO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	7
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	3.3607
PSA	136.24
MR	123.75
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.84722
PM7_Total_Energy_ev	-5320.04175
PM7_Electronic_Energy_ev	-43640.84317
PM7_Dipole_Debye	6.74554
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.978
PM7_LUMO_Energy_ev	-1.708
PM7_COSMO_Area_square_ang	433.82
PM7_COSMO_Volue_cubic_ang	511.37
PM7_Electron_Affinity_ev	1.708
PM7_Ionization_Energy_ev	8.978
PM7_Energy_Gap_ev	7.27
PM7_Global_Hardness_ev	3.635
PM7_Global_Softness_ev	0.2751031636863824
PM7_Chemical_Potential_ev	-5.343
PM7_Electronigativity_ev	5.343
PM7_Back_Donation_Energy_ev	-0.90875
PM7_Electrophilicity_ev	3.926774277854195
OPENEYE_Name	2-[3-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfanyl-5-pyrazin-2-yl-1,2,4-triazol-4-yl]isoindoline-1,3-dione
SMILES	c1ccc2c(c1)C(=O)N(C2=O)n3c(nnc3SCC(=O)c4ccc(cc4)Cl)c5cnccn5
Canonical_SMILES	Clc1ccc(cc1)C(=O)CSc1nnc(n1N1C(=O)c2c(C1=O)cccc2)c1cnccn1
InChI	1/C22H13ClN6O3S/c23-14-7-5-13(6-8-14)18(30)12-33-22-27-26-19(17-11-24-9-10-25-17)28(22)29-20(31)15-3-1-2-4-16(15)21(29)32/h1-11H,12H2
InChI_3D	1S/C22H13ClN6O3S/c23-14-7-5-13(6-8-14)18(30)12-33-22-27-26-19(17-11-24-9-10-25-17)28(22)29-20(31)15-3-1-2-4-16(15)21(29)32/h1-11H,12H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,22,14,15,12,13,16,21,17,19,20,18,33,23,24,25,26,27,28,31,29,30,32/E:(1,2)(3,4)(5,6)(7,8)(15,16)(20,21)(31,32)/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSClHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d9;;d3;d4s12;s5d6;s7d8;s11;s16;;s12;s13;s14;s21;s9d11;s10d16;d17;d18s25;s17s18;s19s20s27;d19;d20;d21;s18s22;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;7.0087,4.4368,0;5.3596,3.8977,0;6.6964,5.3923,0;5.0473,4.8532,0;4.7059,-4.1736,0;4.0311,-3.4288,0;5.9915,-3.0089,0;1.736,0,0;1.736,-1.0071,0;6.3387,3.6944,0;5.7141,5.6053,0;5.3167,-2.264,0;5.6256,-1.3129,0;5.6246,.3047,0;2.6938,.311,0;2.6938,-1.3184,0;6.6495,2.7439,0;5.9817,1.9996,0;5.6828,-3.96,0;4.3332,-2.4703,0;6.5784,-1.0044,0;6.5775,.0002,0;5.0358,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;7.628,2.5377,0;5.3138,1.2552,0;5.4034,6.5558,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;7.4978,4.333,0;5.0262,3.5251,0;7.0314,5.7635,0;4.5577,4.9548,0;4.5535,-4.6499,0;3.5426,-3.5356,0;6.4804,-2.9041,0;5.6095,2.3335,0;6.3538,1.6657,0;
Duplicates	CHEMBL5196956
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196956.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196956.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196956.sdf