CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191548 (2533883)

Formula C₂₁H₂₀N₆O₂S

MW 420.49

InChIKey MXPDNCACIZLAAA-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

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 2.1

logP 3.27528

PSA 131.29

MR 117.223

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.90529

PM7_Total_Energy_ev -4732.26474

PM7_Electronic_Energy_ev -37612.45863

PM7_Dipole_Debye 8.82676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.922

PM7_LUMO_Energy_ev -1.024

PM7_COSMO_Area_square_ang 437.57

PM7_COSMO_Volue_cubic_ang 485.69

PM7_Electron_Affinity_ev 1.024

PM7_Ionization_Energy_ev 8.922

PM7_Energy_Gap_ev 7.898

PM7_Global_Hardness_ev 3.949

PM7_Global_Softness_ev 0.2532286654849329

PM7_Chemical_Potential_ev -4.973

PM7_Electronigativity_ev 4.973

PM7_Back_Donation_Energy_ev -0.98725

PM7_Electrophilicity_ev 3.1312647505697644

OPENEYE_Name ~{N}-benzyl-3-cyano-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)NCc4ccccc4

Canonical_SMILES N#Cc1c(sc2c1CCN(C2)C(=O)NCc1ccccc1)NC(=O)c1cnn(c1)C

InChI 1/C21H20N6O2S/c1-26-12-15(11-24-26)19(28)25-20-17(9-22)16-7-8-27(13-18(16)30-20)21(29)23-10-14-5-3-2-4-6-14/h2-6,11-12H,7-8,10,13H2,1H3,(H,23,29)(H,25,28)/f/h23,25H

InChI_3D 1S/C21H20N6O2S/c1-26-12-15(11-24-26)19(28)25-20-17(9-22)16-7-8-27(13-18(16)30-20)21(29)23-10-14-5-3-2-4-6-14/h2-6,11-12H,7-8,10,13H2,1H3,(H,23,29)(H,25,28)

AuxInfo 1/1/N:20,2,3,4,5,6,17,19,1,21,7,8,18,12,10,11,9,13,15,14,16,22,27,23,26,24,25,28,29,30/E:(3,4)(5,6)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;s1;s7d8;s9;d5s6;d11;d9;s10;;s11;s13;s17;;s12;t1;d7;s8s20s23;s16s18s19;s14s15;s16s21;d15;d16;s13s14;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s26;s27;/rC:3.0028,-1.2636,0;-5.2111,2.9956,0;-4.3479,3.5007,0;-5.211,1.9956,0;-3.4759,3.0007,0;-4.339,1.4956,0;6.3745,2.1767,0;6.3755,.559,0;2.6938,-.3125,0;5.7857,1.3685,0;1.736,-.0012,0;-3.467,1.9956,0;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;-2.5995,1.4981,0;3.3117,-2.2146,0;7.3274,1.8721,0;7.3284,.8676,0;0,1.0058,0;4.2858,.5024,0;-1.732,1.0007,0;4.2857,2.2344,0;-.8705,2.5032,0;2.6938,1.3169,0;-5.6448,3.2443,0;-4.3502,4.0007,0;-5.6436,1.7449,0;-3.0444,3.2532,0;-4.339,.9956,0;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;-2.3508,1.9319,0;-2.8483,1.0644,0;4.5358,.0694,0;-1.7306,.5007,0;

Duplicates CHEMBL5191548

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191548.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191548.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191548.sdf

Formula	C₂₁H₂₀N₆O₂S
MW	420.49
InChIKey	MXPDNCACIZLAAA-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
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	2.1
logP	3.27528
PSA	131.29
MR	117.223
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.90529
PM7_Total_Energy_ev	-4732.26474
PM7_Electronic_Energy_ev	-37612.45863
PM7_Dipole_Debye	8.82676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.922
PM7_LUMO_Energy_ev	-1.024
PM7_COSMO_Area_square_ang	437.57
PM7_COSMO_Volue_cubic_ang	485.69
PM7_Electron_Affinity_ev	1.024
PM7_Ionization_Energy_ev	8.922
PM7_Energy_Gap_ev	7.898
PM7_Global_Hardness_ev	3.949
PM7_Global_Softness_ev	0.2532286654849329
PM7_Chemical_Potential_ev	-4.973
PM7_Electronigativity_ev	4.973
PM7_Back_Donation_Energy_ev	-0.98725
PM7_Electrophilicity_ev	3.1312647505697644
OPENEYE_Name	~{N}-benzyl-3-cyano-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)NCc4ccccc4
Canonical_SMILES	N#Cc1c(sc2c1CCN(C2)C(=O)NCc1ccccc1)NC(=O)c1cnn(c1)C
InChI	1/C21H20N6O2S/c1-26-12-15(11-24-26)19(28)25-20-17(9-22)16-7-8-27(13-18(16)30-20)21(29)23-10-14-5-3-2-4-6-14/h2-6,11-12H,7-8,10,13H2,1H3,(H,23,29)(H,25,28)/f/h23,25H
InChI_3D	1S/C21H20N6O2S/c1-26-12-15(11-24-26)19(28)25-20-17(9-22)16-7-8-27(13-18(16)30-20)21(29)23-10-14-5-3-2-4-6-14/h2-6,11-12H,7-8,10,13H2,1H3,(H,23,29)(H,25,28)
AuxInfo	1/1/N:20,2,3,4,5,6,17,19,1,21,7,8,18,12,10,11,9,13,15,14,16,22,27,23,26,24,25,28,29,30/E:(3,4)(5,6)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;s1;s7d8;s9;d5s6;d11;d9;s10;;s11;s13;s17;;s12;t1;d7;s8s20s23;s16s18s19;s14s15;s16s21;d15;d16;s13s14;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s26;s27;/rC:3.0028,-1.2636,0;-5.2111,2.9956,0;-4.3479,3.5007,0;-5.211,1.9956,0;-3.4759,3.0007,0;-4.339,1.4956,0;6.3745,2.1767,0;6.3755,.559,0;2.6938,-.3125,0;5.7857,1.3685,0;1.736,-.0012,0;-3.467,1.9956,0;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;-2.5995,1.4981,0;3.3117,-2.2146,0;7.3274,1.8721,0;7.3284,.8676,0;0,1.0058,0;4.2858,.5024,0;-1.732,1.0007,0;4.2857,2.2344,0;-.8705,2.5032,0;2.6938,1.3169,0;-5.6448,3.2443,0;-4.3502,4.0007,0;-5.6436,1.7449,0;-3.0444,3.2532,0;-4.339,.9956,0;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;-2.3508,1.9319,0;-2.8483,1.0644,0;4.5358,.0694,0;-1.7306,.5007,0;
Duplicates	CHEMBL5191548
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191548.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191548.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191548.sdf