CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188022 (2529964)

Formula C₁₉H₁₄N₆O₃S

MW 406.42

InChIKey NLHYUAAWVNICHD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 47

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 1.99

logP 1.8035

PSA 136.24

MR 106.338

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.4679

PM7_Total_Energy_ev -4697.66198

PM7_Electronic_Energy_ev -37643.42889

PM7_Dipole_Debye 7.37474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev -1.721

PM7_COSMO_Area_square_ang 384.67

PM7_COSMO_Volue_cubic_ang 451.25

PM7_Electron_Affinity_ev 1.721

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 7.305

PM7_Global_Hardness_ev 3.6525

PM7_Global_Softness_ev 0.2737850787132101

PM7_Chemical_Potential_ev -5.3735

PM7_Electronigativity_ev 5.3735

PM7_Back_Donation_Energy_ev -0.913125

PM7_Electrophilicity_ev 3.9527039356605065

OPENEYE_Name 2-[3-(2-cyclopropyl-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)C4CC4)c5cnccn5

Canonical_SMILES O=C(C1CC1)CSc1nnc(n1N1C(=O)c2c(C1=O)cccc2)c1cnccn1

InChI 1/C19H14N6O3S/c26-15(11-5-6-11)10-29-19-23-22-16(14-9-20-7-8-21-14)24(19)25-17(27)12-3-1-2-4-13(12)18(25)28/h1-4,7-9,11H,5-6,10H2

InChI_3D 1S/C19H14N6O3S/c26-15(11-5-6-11)10-29-19-23-22-16(14-9-20-7-8-21-14)24(19)25-17(27)12-3-1-2-4-13(12)18(25)28/h1-4,7-9,11H,5-6,10H2

AuxInfo 1/0/N:1,2,3,4,16,17,5,6,7,19,18,8,9,10,15,11,13,14,12,20,21,22,23,24,25,28,26,27,29/E:(1,2)(3,4)(5,6)(12,13)(17,18)(27,28)/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s10;;s8;s9;;;s16;s15s16s17;s15;s5d7;s6d10;d11;d12s22;s11s12;s13s14s24;d13;d14;d15;s12s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s19;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;4.7059,-4.1736,0;4.0311,-3.4288,0;5.9915,-3.0089,0;1.736,0,0;1.736,-1.0071,0;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;7.2222,4.167,0;6.3734,4.6957,0;6.3387,3.6944,0;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;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;4.5535,-4.6499,0;3.5426,-3.5356,0;6.4804,-2.9041,0;7.5561,4.5391,0;7.5309,3.7736,0;5.8842,4.7993,0;6.5602,5.1595,0;5.8437,3.6243,0;5.6095,2.3335,0;6.3538,1.6657,0;

Duplicates CHEMBL5188022

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188022.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188022.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188022.sdf

Formula	C₁₉H₁₄N₆O₃S
MW	406.42
InChIKey	NLHYUAAWVNICHD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	47
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	1.99
logP	1.8035
PSA	136.24
MR	106.338
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.4679
PM7_Total_Energy_ev	-4697.66198
PM7_Electronic_Energy_ev	-37643.42889
PM7_Dipole_Debye	7.37474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	-1.721
PM7_COSMO_Area_square_ang	384.67
PM7_COSMO_Volue_cubic_ang	451.25
PM7_Electron_Affinity_ev	1.721
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	7.305
PM7_Global_Hardness_ev	3.6525
PM7_Global_Softness_ev	0.2737850787132101
PM7_Chemical_Potential_ev	-5.3735
PM7_Electronigativity_ev	5.3735
PM7_Back_Donation_Energy_ev	-0.913125
PM7_Electrophilicity_ev	3.9527039356605065
OPENEYE_Name	2-[3-(2-cyclopropyl-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)C4CC4)c5cnccn5
Canonical_SMILES	O=C(C1CC1)CSc1nnc(n1N1C(=O)c2c(C1=O)cccc2)c1cnccn1
InChI	1/C19H14N6O3S/c26-15(11-5-6-11)10-29-19-23-22-16(14-9-20-7-8-21-14)24(19)25-17(27)12-3-1-2-4-13(12)18(25)28/h1-4,7-9,11H,5-6,10H2
InChI_3D	1S/C19H14N6O3S/c26-15(11-5-6-11)10-29-19-23-22-16(14-9-20-7-8-21-14)24(19)25-17(27)12-3-1-2-4-13(12)18(25)28/h1-4,7-9,11H,5-6,10H2
AuxInfo	1/0/N:1,2,3,4,16,17,5,6,7,19,18,8,9,10,15,11,13,14,12,20,21,22,23,24,25,28,26,27,29/E:(1,2)(3,4)(5,6)(12,13)(17,18)(27,28)/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s10;;s8;s9;;;s16;s15s16s17;s15;s5d7;s6d10;d11;d12s22;s11s12;s13s14s24;d13;d14;d15;s12s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s19;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;4.7059,-4.1736,0;4.0311,-3.4288,0;5.9915,-3.0089,0;1.736,0,0;1.736,-1.0071,0;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;7.2222,4.167,0;6.3734,4.6957,0;6.3387,3.6944,0;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;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;4.5535,-4.6499,0;3.5426,-3.5356,0;6.4804,-2.9041,0;7.5561,4.5391,0;7.5309,3.7736,0;5.8842,4.7993,0;6.5602,5.1595,0;5.8437,3.6243,0;5.6095,2.3335,0;6.3538,1.6657,0;
Duplicates	CHEMBL5188022
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188022.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188022.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188022.sdf