CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192667 (2535080)

Formula C₁₈H₁₇N₇O₂S

MW 395.44

InChIKey ZQBGISPLRBKTRO-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 1.54848

PSA 137.08

MR 106.494

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.6868

PM7_Total_Energy_ev -4508.46029

PM7_Electronic_Energy_ev -34571.51408

PM7_Dipole_Debye 7.32995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.855

PM7_LUMO_Energy_ev -0.961

PM7_COSMO_Area_square_ang 401.34

PM7_COSMO_Volue_cubic_ang 444.25

PM7_Electron_Affinity_ev 0.961

PM7_Ionization_Energy_ev 8.855

PM7_Energy_Gap_ev 7.894

PM7_Global_Hardness_ev 3.947

PM7_Global_Softness_ev 0.25335697998479856

PM7_Chemical_Potential_ev -4.908

PM7_Electronigativity_ev 4.908

PM7_Back_Donation_Energy_ev -0.98675

PM7_Electrophilicity_ev 3.0514902457562707

OPENEYE_Name ~{N}-[3-cyano-6-(1-methylpyrazole-4-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)c4cnn(c4)C

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

InChI 1/C18H17N7O2S/c1-23-8-11(6-20-23)16(26)22-17-14(5-19)13-3-4-25(10-15(13)28-17)18(27)12-7-21-24(2)9-12/h6-9H,3-4,10H2,1-2H3,(H,22,26)/f/h22H

InChI_3D 1S/C18H17N7O2S/c1-23-8-11(6-20-23)16(26)22-17-14(5-19)13-3-4-25(10-15(13)28-17)18(27)12-7-21-24(2)9-12/h6-9H,3-4,10H2,1-2H3,(H,22,26)

AuxInfo 1/1/N:18,17,14,16,1,3,2,5,4,15,8,7,9,6,10,13,11,12,19,21,20,25,23,22,24,27,26,28/F:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2d4;s3d5;s6;d9;d6;s7;s8;s9;s10;s14;;;t1;d2;d3;s4s17s20;s5s18s21;s12s15s16;s11s13;d12;d13;s10s11;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s25;/rC:3.0028,-1.2636,0;-1.6804,3.0897,0;6.3745,2.1767,0;-.0627,3.0954,0;6.3755,.559,0;2.6938,-.3125,0;-.8705,2.5032,0;5.7857,1.3685,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;-.8675,1.5032,0;4.7857,1.3684,0;.868,-.4978,0;.868,1.5138,0;;.2115,4.858,0;8.1374,.2797,0;3.3117,-2.2146,0;-1.3786,4.0434,0;7.3274,1.8721,0;-.374,4.0473,0;7.3284,.8676,0;0,1.0058,0;4.2858,.5024,0;-1.732,1.0007,0;4.2857,2.2344,0;2.6938,1.3169,0;-2.1552,2.9329,0;6.2192,2.6519,0;.4133,2.9423,0;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;-.1939,5.1508,0;.6168,4.5653,0;.5042,5.2634,0;8.4313,.6842,0;7.8435,-.1248,0;8.5419,-.0142,0;4.5358,.0694,0;

Duplicates CHEMBL5192667

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192667.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192667.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192667.sdf

Formula	C₁₈H₁₇N₇O₂S
MW	395.44
InChIKey	ZQBGISPLRBKTRO-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	1.54848
PSA	137.08
MR	106.494
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.6868
PM7_Total_Energy_ev	-4508.46029
PM7_Electronic_Energy_ev	-34571.51408
PM7_Dipole_Debye	7.32995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.855
PM7_LUMO_Energy_ev	-0.961
PM7_COSMO_Area_square_ang	401.34
PM7_COSMO_Volue_cubic_ang	444.25
PM7_Electron_Affinity_ev	0.961
PM7_Ionization_Energy_ev	8.855
PM7_Energy_Gap_ev	7.894
PM7_Global_Hardness_ev	3.947
PM7_Global_Softness_ev	0.25335697998479856
PM7_Chemical_Potential_ev	-4.908
PM7_Electronigativity_ev	4.908
PM7_Back_Donation_Energy_ev	-0.98675
PM7_Electrophilicity_ev	3.0514902457562707
OPENEYE_Name	~{N}-[3-cyano-6-(1-methylpyrazole-4-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)c4cnn(c4)C
Canonical_SMILES	N#Cc1c(sc2c1CCN(C2)C(=O)c1cnn(c1)C)NC(=O)c1cnn(c1)C
InChI	1/C18H17N7O2S/c1-23-8-11(6-20-23)16(26)22-17-14(5-19)13-3-4-25(10-15(13)28-17)18(27)12-7-21-24(2)9-12/h6-9H,3-4,10H2,1-2H3,(H,22,26)/f/h22H
InChI_3D	1S/C18H17N7O2S/c1-23-8-11(6-20-23)16(26)22-17-14(5-19)13-3-4-25(10-15(13)28-17)18(27)12-7-21-24(2)9-12/h6-9H,3-4,10H2,1-2H3,(H,22,26)
AuxInfo	1/1/N:18,17,14,16,1,3,2,5,4,15,8,7,9,6,10,13,11,12,19,21,20,25,23,22,24,27,26,28/F:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2d4;s3d5;s6;d9;d6;s7;s8;s9;s10;s14;;;t1;d2;d3;s4s17s20;s5s18s21;s12s15s16;s11s13;d12;d13;s10s11;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s25;/rC:3.0028,-1.2636,0;-1.6804,3.0897,0;6.3745,2.1767,0;-.0627,3.0954,0;6.3755,.559,0;2.6938,-.3125,0;-.8705,2.5032,0;5.7857,1.3685,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;-.8675,1.5032,0;4.7857,1.3684,0;.868,-.4978,0;.868,1.5138,0;;.2115,4.858,0;8.1374,.2797,0;3.3117,-2.2146,0;-1.3786,4.0434,0;7.3274,1.8721,0;-.374,4.0473,0;7.3284,.8676,0;0,1.0058,0;4.2858,.5024,0;-1.732,1.0007,0;4.2857,2.2344,0;2.6938,1.3169,0;-2.1552,2.9329,0;6.2192,2.6519,0;.4133,2.9423,0;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;-.1939,5.1508,0;.6168,4.5653,0;.5042,5.2634,0;8.4313,.6842,0;7.8435,-.1248,0;8.5419,-.0142,0;4.5358,.0694,0;
Duplicates	CHEMBL5192667
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192667.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192667.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192667.sdf