CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198642 (2541573)

Formula C₂₀H₁₈N₆O₂S

MW 406.46

InChIKey AUSNUTDUAKKWLB-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 3.27968

PSA 131.29

MR 113.954

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.27221

PM7_Total_Energy_ev -4582.43476

PM7_Electronic_Energy_ev -35567.51736

PM7_Dipole_Debye 8.45999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.778

PM7_LUMO_Energy_ev -1.086

PM7_COSMO_Area_square_ang 415.97

PM7_COSMO_Volue_cubic_ang 460.91

PM7_Electron_Affinity_ev 1.086

PM7_Ionization_Energy_ev 8.778

PM7_Energy_Gap_ev 7.692

PM7_Global_Hardness_ev 3.846

PM7_Global_Softness_ev 0.26001040041601664

PM7_Chemical_Potential_ev -4.932

PM7_Electronigativity_ev 4.932

PM7_Back_Donation_Energy_ev -0.9615

PM7_Electrophilicity_ev 3.1623276131045244

OPENEYE_Name 3-cyano-2-[(1-methylpyrazole-4-carbonyl)amino]-~{N}-phenyl-5,7-dihydro-4~{H}-thieno[2,3-c]pyridine-6-carboxamide

SMILES C(#N)c1c2c(sc1NC(=O)c3cnn(c3)C)CN(CC2)C(=O)Nc4ccccc4

Canonical_SMILES N#Cc1c(sc2c1CCN(C2)C(=O)Nc1ccccc1)NC(=O)c1cnn(c1)C

InChI 1/C20H18N6O2S/c1-25-11-13(10-22-25)18(27)24-19-16(9-21)15-7-8-26(12-17(15)29-19)20(28)23-14-5-3-2-4-6-14/h2-6,10-11H,7-8,12H2,1H3,(H,23,28)(H,24,27)/f/h23-24H

InChI_3D 1S/C20H18N6O2S/c1-25-11-13(10-22-25)18(27)24-19-16(9-21)15-7-8-26(12-17(15)29-19)20(28)23-14-5-3-2-4-6-14/h2-6,10-11H,7-8,12H2,1H3,(H,23,28)(H,24,27)

AuxInfo 1/1/N:20,2,3,4,5,6,17,19,1,7,8,18,10,12,11,9,13,15,14,16,21,22,25,26,23,24,27,28,29/E:(3,4)(5,6)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;s1;s7d8;s9;d5s6;d11;d9;s10;;s11;s13;s17;;t1;d7;s8s20s22;s16s18s19;s12s16;s14s15;d15;d16;s13s14;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s20;s25;s26;/rC:3.0028,-1.2636,0;-4.3436,2.4982,0;-3.4805,3.0033,0;-4.3435,1.4981,0;-2.6084,2.5032,0;-3.4715,.9981,0;6.3745,2.1767,0;6.3755,.559,0;2.6938,-.3125,0;5.7857,1.3685,0;1.736,-.0012,0;-2.5995,1.4981,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;-.8675,1.5032,0;.868,-.4978,0;.868,1.5138,0;;8.1374,.2797,0;3.3117,-2.2146,0;7.3274,1.8721,0;7.3284,.8676,0;0,1.0058,0;-1.732,1.0007,0;4.2858,.5024,0;4.2857,2.2344,0;-.8705,2.5032,0;2.6938,1.3169,0;-4.7773,2.7469,0;-3.4827,3.5033,0;-4.7761,1.2475,0;-2.1769,2.7558,0;-3.4715,.4981,0;6.2192,2.6519,0;6.2211,.0835,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;8.4313,.6842,0;7.8435,-.1248,0;8.5419,-.0142,0;-1.7306,.5007,0;4.5358,.0694,0;

Duplicates CHEMBL5198642

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198642.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198642.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198642.sdf

Formula	C₂₀H₁₈N₆O₂S
MW	406.46
InChIKey	AUSNUTDUAKKWLB-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	3.27968
PSA	131.29
MR	113.954
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.27221
PM7_Total_Energy_ev	-4582.43476
PM7_Electronic_Energy_ev	-35567.51736
PM7_Dipole_Debye	8.45999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.778
PM7_LUMO_Energy_ev	-1.086
PM7_COSMO_Area_square_ang	415.97
PM7_COSMO_Volue_cubic_ang	460.91
PM7_Electron_Affinity_ev	1.086
PM7_Ionization_Energy_ev	8.778
PM7_Energy_Gap_ev	7.692
PM7_Global_Hardness_ev	3.846
PM7_Global_Softness_ev	0.26001040041601664
PM7_Chemical_Potential_ev	-4.932
PM7_Electronigativity_ev	4.932
PM7_Back_Donation_Energy_ev	-0.9615
PM7_Electrophilicity_ev	3.1623276131045244
OPENEYE_Name	3-cyano-2-[(1-methylpyrazole-4-carbonyl)amino]-~{N}-phenyl-5,7-dihydro-4~{H}-thieno[2,3-c]pyridine-6-carboxamide
SMILES	C(#N)c1c2c(sc1NC(=O)c3cnn(c3)C)CN(CC2)C(=O)Nc4ccccc4
Canonical_SMILES	N#Cc1c(sc2c1CCN(C2)C(=O)Nc1ccccc1)NC(=O)c1cnn(c1)C
InChI	1/C20H18N6O2S/c1-25-11-13(10-22-25)18(27)24-19-16(9-21)15-7-8-26(12-17(15)29-19)20(28)23-14-5-3-2-4-6-14/h2-6,10-11H,7-8,12H2,1H3,(H,23,28)(H,24,27)/f/h23-24H
InChI_3D	1S/C20H18N6O2S/c1-25-11-13(10-22-25)18(27)24-19-16(9-21)15-7-8-26(12-17(15)29-19)20(28)23-14-5-3-2-4-6-14/h2-6,10-11H,7-8,12H2,1H3,(H,23,28)(H,24,27)
AuxInfo	1/1/N:20,2,3,4,5,6,17,19,1,7,8,18,10,12,11,9,13,15,14,16,21,22,25,26,23,24,27,28,29/E:(3,4)(5,6)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;s1;s7d8;s9;d5s6;d11;d9;s10;;s11;s13;s17;;t1;d7;s8s20s22;s16s18s19;s12s16;s14s15;d15;d16;s13s14;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s20;s25;s26;/rC:3.0028,-1.2636,0;-4.3436,2.4982,0;-3.4805,3.0033,0;-4.3435,1.4981,0;-2.6084,2.5032,0;-3.4715,.9981,0;6.3745,2.1767,0;6.3755,.559,0;2.6938,-.3125,0;5.7857,1.3685,0;1.736,-.0012,0;-2.5995,1.4981,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;-.8675,1.5032,0;.868,-.4978,0;.868,1.5138,0;;8.1374,.2797,0;3.3117,-2.2146,0;7.3274,1.8721,0;7.3284,.8676,0;0,1.0058,0;-1.732,1.0007,0;4.2858,.5024,0;4.2857,2.2344,0;-.8705,2.5032,0;2.6938,1.3169,0;-4.7773,2.7469,0;-3.4827,3.5033,0;-4.7761,1.2475,0;-2.1769,2.7558,0;-3.4715,.4981,0;6.2192,2.6519,0;6.2211,.0835,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;8.4313,.6842,0;7.8435,-.1248,0;8.5419,-.0142,0;-1.7306,.5007,0;4.5358,.0694,0;
Duplicates	CHEMBL5198642
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198642.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198642.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198642.sdf