CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189620 (2531713)

Formula C₂₀H₁₉N₇O₃S

MW 437.48

InChIKey YAQYLRHSSJFEEK-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 2.68328

PSA 153.41

MR 118.241

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.22566

PM7_Total_Energy_ev -5076.96236

PM7_Electronic_Energy_ev -40504.31461

PM7_Dipole_Debye 11.85103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.809

PM7_LUMO_Energy_ev -1.072

PM7_COSMO_Area_square_ang 439.89

PM7_COSMO_Volue_cubic_ang 489.14

PM7_Electron_Affinity_ev 1.072

PM7_Ionization_Energy_ev 8.809

PM7_Energy_Gap_ev 7.737

PM7_Global_Hardness_ev 3.8685

PM7_Global_Softness_ev 0.2584981258885873

PM7_Chemical_Potential_ev -4.9405

PM7_Electronigativity_ev 4.9405

PM7_Back_Donation_Energy_ev -0.967125

PM7_Electrophilicity_ev 3.154780955150575

OPENEYE_Name 3-cyano-~{N}-(4-methoxy-3-pyridyl)-2-[(1-methylpyrazole-4-carbonyl)amino]-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)Nc4cnccc4OC

Canonical_SMILES N#Cc1c(NC(=O)c2cnn(c2)C)sc2c1CCN(C2)C(=O)Nc1cnccc1OC

InChI 1/C20H19N7O3S/c1-26-10-12(8-23-26)18(28)25-19-14(7-21)13-4-6-27(11-17(13)31-19)20(29)24-15-9-22-5-3-16(15)30-2/h3,5,8-10H,4,6,11H2,1-2H3,(H,24,29)(H,25,28)/f/h24-25H

InChI_3D 1S/C20H19N7O3S/c1-26-10-12(8-23-26)18(28)25-19-14(7-21)13-4-6-27(11-17(13)31-19)20(29)24-15-9-22-5-3-16(15)30-2/h3,5,8-10H,4,6,11H2,1-2H3,(H,24,29)(H,25,28)

AuxInfo 1/1/N:19,20,2,16,3,18,1,4,5,6,17,8,9,7,10,11,12,14,13,15,21,22,23,26,27,24,25,28,29,30,31/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s1;s4d6;s7;s5;s2d10;d9;d7;s8;;s9;s12;s16;;;t1;s3d5;d4;s6s19s23;s15s17s18;s10s15;s13s14;d14;d15;s11s20;s12s13;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s26;s27;/rC:3.0028,-1.2636,0;-4.3345,1.4905,0;-4.339,2.4957,0;6.3745,2.1767,0;-2.604,2.5033,0;6.3755,.559,0;2.6938,-.3125,0;5.7857,1.3685,0;1.736,-.0012,0;-2.5995,1.4981,0;-3.4648,.9968,0;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;-4.3243,-.507,0;3.3117,-2.2146,0;-3.4737,3.0072,0;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;-3.4604,-.0032,0;2.6938,1.3169,0;-4.7661,1.238,0;-4.7738,2.7425,0;6.2192,2.6519,0;-2.1713,2.7539,0;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;-4.5762,-.0751,0;-4.0723,-.9389,0;-4.7562,-.7589,0;-1.7306,.5007,0;4.5358,.0694,0;

Duplicates CHEMBL5189620

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189620.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189620.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189620.sdf

Formula	C₂₀H₁₉N₇O₃S
MW	437.48
InChIKey	YAQYLRHSSJFEEK-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	2.68328
PSA	153.41
MR	118.241
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.22566
PM7_Total_Energy_ev	-5076.96236
PM7_Electronic_Energy_ev	-40504.31461
PM7_Dipole_Debye	11.85103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.809
PM7_LUMO_Energy_ev	-1.072
PM7_COSMO_Area_square_ang	439.89
PM7_COSMO_Volue_cubic_ang	489.14
PM7_Electron_Affinity_ev	1.072
PM7_Ionization_Energy_ev	8.809
PM7_Energy_Gap_ev	7.737
PM7_Global_Hardness_ev	3.8685
PM7_Global_Softness_ev	0.2584981258885873
PM7_Chemical_Potential_ev	-4.9405
PM7_Electronigativity_ev	4.9405
PM7_Back_Donation_Energy_ev	-0.967125
PM7_Electrophilicity_ev	3.154780955150575
OPENEYE_Name	3-cyano-~{N}-(4-methoxy-3-pyridyl)-2-[(1-methylpyrazole-4-carbonyl)amino]-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)Nc4cnccc4OC
Canonical_SMILES	N#Cc1c(NC(=O)c2cnn(c2)C)sc2c1CCN(C2)C(=O)Nc1cnccc1OC
InChI	1/C20H19N7O3S/c1-26-10-12(8-23-26)18(28)25-19-14(7-21)13-4-6-27(11-17(13)31-19)20(29)24-15-9-22-5-3-16(15)30-2/h3,5,8-10H,4,6,11H2,1-2H3,(H,24,29)(H,25,28)/f/h24-25H
InChI_3D	1S/C20H19N7O3S/c1-26-10-12(8-23-26)18(28)25-19-14(7-21)13-4-6-27(11-17(13)31-19)20(29)24-15-9-22-5-3-16(15)30-2/h3,5,8-10H,4,6,11H2,1-2H3,(H,24,29)(H,25,28)
AuxInfo	1/1/N:19,20,2,16,3,18,1,4,5,6,17,8,9,7,10,11,12,14,13,15,21,22,23,26,27,24,25,28,29,30,31/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s1;s4d6;s7;s5;s2d10;d9;d7;s8;;s9;s12;s16;;;t1;s3d5;d4;s6s19s23;s15s17s18;s10s15;s13s14;d14;d15;s11s20;s12s13;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s26;s27;/rC:3.0028,-1.2636,0;-4.3345,1.4905,0;-4.339,2.4957,0;6.3745,2.1767,0;-2.604,2.5033,0;6.3755,.559,0;2.6938,-.3125,0;5.7857,1.3685,0;1.736,-.0012,0;-2.5995,1.4981,0;-3.4648,.9968,0;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;-4.3243,-.507,0;3.3117,-2.2146,0;-3.4737,3.0072,0;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;-3.4604,-.0032,0;2.6938,1.3169,0;-4.7661,1.238,0;-4.7738,2.7425,0;6.2192,2.6519,0;-2.1713,2.7539,0;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;-4.5762,-.0751,0;-4.0723,-.9389,0;-4.7562,-.7589,0;-1.7306,.5007,0;4.5358,.0694,0;
Duplicates	CHEMBL5189620
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189620.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189620.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189620.sdf