CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187878 (2529817)

Formula C₂₃H₁₉N₅O₃S

MW 445.49

InChIKey WRNZYEASJHMLHL-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 3.86958

PSA 132.4

MR 124.185

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.33417

PM7_Total_Energy_ev -5072.72087

PM7_Electronic_Energy_ev -41615.87095

PM7_Dipole_Debye 7.60206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.876

PM7_LUMO_Energy_ev -0.983

PM7_COSMO_Area_square_ang 444.56

PM7_COSMO_Volue_cubic_ang 504.11

PM7_Electron_Affinity_ev 0.983

PM7_Ionization_Energy_ev 8.876

PM7_Energy_Gap_ev 7.893

PM7_Global_Hardness_ev 3.9465

PM7_Global_Softness_ev 0.25338907893069806

PM7_Chemical_Potential_ev -4.9295

PM7_Electronigativity_ev 4.9295

PM7_Back_Donation_Energy_ev -0.986625

PM7_Electrophilicity_ev 3.0786735398454326

OPENEYE_Name ~{N}-[3-cyano-6-(3-methylbenzofuran-2-carbonyl)-5,7-dihydro-4~{H}-thieno[2,3-c]pyridin-2-yl]-1-methyl-pyrazole-4-carboxamide

SMILES C(#N)c1c2c(sc1NC(=O)c3cnn(c3)C)CN(CC2)C(=O)c4c(c5ccccc5o4)C

Canonical_SMILES N#Cc1c(sc2c1CCN(C2)C(=O)c1oc2c(c1C)cccc2)NC(=O)c1cnn(c1)C

InChI 1/C23H19N5O3S/c1-13-15-5-3-4-6-18(15)31-20(13)23(30)28-8-7-16-17(9-24)22(32-19(16)12-28)26-21(29)14-10-25-27(2)11-14/h3-6,10-11H,7-8,12H2,1-2H3,(H,26,29)/f/h26H

InChI_3D 1S/C23H19N5O3S/c1-13-15-5-3-4-6-18(15)31-20(13)23(30)28-8-7-16-17(9-24)22(32-19(16)12-28)26-21(29)14-10-25-27(2)11-14/h3-6,10-11H,7-8,12H2,1-2H3,(H,26,29)

AuxInfo 1/1/N:22,23,2,3,4,5,19,21,1,6,7,20,12,10,9,11,8,13,15,14,17,16,18,24,25,28,26,27,29,30,31,32/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;s1;d4;s6d7;s8;s9;d5s9;d12;d11;d8;s10;s14;s11;s15;s19;s12;;t1;d6;s7s23s25;s18s20s21;s16s17;d17;d18;s13s14;s15s16;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s28;/rC:3.0028,-1.2636,0;-4.8251,-.2165,0;-4.3196,-1.0861,0;-4.3249,.6501,0;-3.3139,-1.089,0;6.3745,2.1767,0;6.3755,.559,0;2.6938,-.3125,0;-3.3249,.657,0;5.7857,1.3685,0;1.736,-.0012,0;-2.6534,1.4076,0;-2.8188,-.2135,0;-1.732,1.0007,0;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;;-2.8643,2.3851,0;8.1374,.2797,0;3.3117,-2.2146,0;7.3274,1.8721,0;7.3284,.8676,0;0,1.0058,0;4.2858,.5024,0;4.2857,2.2344,0;-.8705,2.5032,0;-1.8344,-.0011,0;2.6938,1.3169,0;-5.3251,-.2173,0;-4.5696,-1.5191,0;-4.5765,1.0822,0;-3.0626,-1.5212,0;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;-2.3755,2.4905,0;-3.353,2.2796,0;-2.9697,2.8738,0;8.4313,.6842,0;7.8435,-.1248,0;8.5419,-.0142,0;4.5358,.0694,0;

Duplicates CHEMBL5187878

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187878.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187878.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187878.sdf

Formula	C₂₃H₁₉N₅O₃S
MW	445.49
InChIKey	WRNZYEASJHMLHL-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	3.86958
PSA	132.4
MR	124.185
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.33417
PM7_Total_Energy_ev	-5072.72087
PM7_Electronic_Energy_ev	-41615.87095
PM7_Dipole_Debye	7.60206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.876
PM7_LUMO_Energy_ev	-0.983
PM7_COSMO_Area_square_ang	444.56
PM7_COSMO_Volue_cubic_ang	504.11
PM7_Electron_Affinity_ev	0.983
PM7_Ionization_Energy_ev	8.876
PM7_Energy_Gap_ev	7.893
PM7_Global_Hardness_ev	3.9465
PM7_Global_Softness_ev	0.25338907893069806
PM7_Chemical_Potential_ev	-4.9295
PM7_Electronigativity_ev	4.9295
PM7_Back_Donation_Energy_ev	-0.986625
PM7_Electrophilicity_ev	3.0786735398454326
OPENEYE_Name	~{N}-[3-cyano-6-(3-methylbenzofuran-2-carbonyl)-5,7-dihydro-4~{H}-thieno[2,3-c]pyridin-2-yl]-1-methyl-pyrazole-4-carboxamide
SMILES	C(#N)c1c2c(sc1NC(=O)c3cnn(c3)C)CN(CC2)C(=O)c4c(c5ccccc5o4)C
Canonical_SMILES	N#Cc1c(sc2c1CCN(C2)C(=O)c1oc2c(c1C)cccc2)NC(=O)c1cnn(c1)C
InChI	1/C23H19N5O3S/c1-13-15-5-3-4-6-18(15)31-20(13)23(30)28-8-7-16-17(9-24)22(32-19(16)12-28)26-21(29)14-10-25-27(2)11-14/h3-6,10-11H,7-8,12H2,1-2H3,(H,26,29)/f/h26H
InChI_3D	1S/C23H19N5O3S/c1-13-15-5-3-4-6-18(15)31-20(13)23(30)28-8-7-16-17(9-24)22(32-19(16)12-28)26-21(29)14-10-25-27(2)11-14/h3-6,10-11H,7-8,12H2,1-2H3,(H,26,29)
AuxInfo	1/1/N:22,23,2,3,4,5,19,21,1,6,7,20,12,10,9,11,8,13,15,14,17,16,18,24,25,28,26,27,29,30,31,32/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;s1;d4;s6d7;s8;s9;d5s9;d12;d11;d8;s10;s14;s11;s15;s19;s12;;t1;d6;s7s23s25;s18s20s21;s16s17;d17;d18;s13s14;s15s16;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s28;/rC:3.0028,-1.2636,0;-4.8251,-.2165,0;-4.3196,-1.0861,0;-4.3249,.6501,0;-3.3139,-1.089,0;6.3745,2.1767,0;6.3755,.559,0;2.6938,-.3125,0;-3.3249,.657,0;5.7857,1.3685,0;1.736,-.0012,0;-2.6534,1.4076,0;-2.8188,-.2135,0;-1.732,1.0007,0;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;;-2.8643,2.3851,0;8.1374,.2797,0;3.3117,-2.2146,0;7.3274,1.8721,0;7.3284,.8676,0;0,1.0058,0;4.2858,.5024,0;4.2857,2.2344,0;-.8705,2.5032,0;-1.8344,-.0011,0;2.6938,1.3169,0;-5.3251,-.2173,0;-4.5696,-1.5191,0;-4.5765,1.0822,0;-3.0626,-1.5212,0;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;-2.3755,2.4905,0;-3.353,2.2796,0;-2.9697,2.8738,0;8.4313,.6842,0;7.8435,-.1248,0;8.5419,-.0142,0;4.5358,.0694,0;
Duplicates	CHEMBL5187878
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187878.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187878.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187878.sdf