CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189188 (2531242)

Formula C₁₈H₁₄ClN₅O₂S₂

MW 431.91

InChIKey HQRATRVMSMWZNY-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 3.52988

PSA 147.5

MR 112.334

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.26844

PM7_Total_Energy_ev -4539.81844

PM7_Electronic_Energy_ev -34163.6562

PM7_Dipole_Debye 7.9927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -1.155

PM7_COSMO_Area_square_ang 410.97

PM7_COSMO_Volue_cubic_ang 462.64

PM7_Electron_Affinity_ev 1.155

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 7.837

PM7_Global_Hardness_ev 3.9185

PM7_Global_Softness_ev 0.2551996937603675

PM7_Chemical_Potential_ev -5.0735

PM7_Electronigativity_ev 5.0735

PM7_Back_Donation_Energy_ev -0.979625

PM7_Electrophilicity_ev 3.2844713857343373

OPENEYE_Name ~{N}-[6-(5-chlorothiophene-2-carbonyl)-3-cyano-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)c4ccc(s4)Cl

Canonical_SMILES N#Cc1c(NC(=O)c2cnn(c2)C)sc2c1CCN(C2)C(=O)c1ccc(s1)Cl

InChI 1/C18H14ClN5O2S2/c1-23-8-10(7-21-23)16(25)22-17-12(6-20)11-4-5-24(9-14(11)28-17)18(26)13-2-3-15(19)27-13/h2-3,7-8H,4-5,9H2,1H3,(H,22,25)/f/h22H

InChI_3D 1S/C18H14ClN5O2S2/c1-23-8-10(7-21-23)16(25)22-17-12(6-20)11-4-5-24(9-14(11)28-17)18(26)13-2-3-15(19)27-13/h2-3,7-8H,4-5,9H2,1H3,(H,22,25)

AuxInfo 1/1/N:18,2,3,15,17,1,4,5,16,7,8,6,9,10,12,13,11,14,28,19,20,23,21,22,24,25,26,27/F:m/rA:42nCCCCCCCCCCCCCCCCCCNNNNNOOSSClHHHHHHHHHHHHHH/rB:;s2;;;s1;s4d5;s6;d2;d8;d6;d3;s7;s9;s8;s10;s15;;t1;d4;s5s18s20;s14s16s17;s11s13;d13;d14;s9s12;s10s11;s12;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s18;s23;/rC:3.0028,-1.2636,0;-.0614,3.0909,0;-.3733,4.0426,0;6.3745,2.1767,0;6.3755,.559,0;2.6938,-.3125,0;5.7857,1.3685,0;1.736,-.0012,0;-.8705,2.5032,0;1.736,1.0058,0;3.2858,.5023,0;-1.3749,4.0425,0;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;4.2858,.5024,0;4.2857,2.2344,0;-1.732,1.0007,0;-1.6833,3.0864,0;2.6938,1.3169,0;-1.9636,4.8508,0;.4143,2.937,0;-.08,4.4475,0;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;4.5358,.0694,0;

Duplicates CHEMBL5189188

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189188.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189188.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189188.sdf

Formula	C₁₈H₁₄ClN₅O₂S₂
MW	431.91
InChIKey	HQRATRVMSMWZNY-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	3.52988
PSA	147.5
MR	112.334
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.26844
PM7_Total_Energy_ev	-4539.81844
PM7_Electronic_Energy_ev	-34163.6562
PM7_Dipole_Debye	7.9927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-1.155
PM7_COSMO_Area_square_ang	410.97
PM7_COSMO_Volue_cubic_ang	462.64
PM7_Electron_Affinity_ev	1.155
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	7.837
PM7_Global_Hardness_ev	3.9185
PM7_Global_Softness_ev	0.2551996937603675
PM7_Chemical_Potential_ev	-5.0735
PM7_Electronigativity_ev	5.0735
PM7_Back_Donation_Energy_ev	-0.979625
PM7_Electrophilicity_ev	3.2844713857343373
OPENEYE_Name	~{N}-[6-(5-chlorothiophene-2-carbonyl)-3-cyano-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)c4ccc(s4)Cl
Canonical_SMILES	N#Cc1c(NC(=O)c2cnn(c2)C)sc2c1CCN(C2)C(=O)c1ccc(s1)Cl
InChI	1/C18H14ClN5O2S2/c1-23-8-10(7-21-23)16(25)22-17-12(6-20)11-4-5-24(9-14(11)28-17)18(26)13-2-3-15(19)27-13/h2-3,7-8H,4-5,9H2,1H3,(H,22,25)/f/h22H
InChI_3D	1S/C18H14ClN5O2S2/c1-23-8-10(7-21-23)16(25)22-17-12(6-20)11-4-5-24(9-14(11)28-17)18(26)13-2-3-15(19)27-13/h2-3,7-8H,4-5,9H2,1H3,(H,22,25)
AuxInfo	1/1/N:18,2,3,15,17,1,4,5,16,7,8,6,9,10,12,13,11,14,28,19,20,23,21,22,24,25,26,27/F:m/rA:42nCCCCCCCCCCCCCCCCCCNNNNNOOSSClHHHHHHHHHHHHHH/rB:;s2;;;s1;s4d5;s6;d2;d8;d6;d3;s7;s9;s8;s10;s15;;t1;d4;s5s18s20;s14s16s17;s11s13;d13;d14;s9s12;s10s11;s12;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s18;s23;/rC:3.0028,-1.2636,0;-.0614,3.0909,0;-.3733,4.0426,0;6.3745,2.1767,0;6.3755,.559,0;2.6938,-.3125,0;5.7857,1.3685,0;1.736,-.0012,0;-.8705,2.5032,0;1.736,1.0058,0;3.2858,.5023,0;-1.3749,4.0425,0;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;4.2858,.5024,0;4.2857,2.2344,0;-1.732,1.0007,0;-1.6833,3.0864,0;2.6938,1.3169,0;-1.9636,4.8508,0;.4143,2.937,0;-.08,4.4475,0;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;4.5358,.0694,0;
Duplicates	CHEMBL5189188
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189188.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189188.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189188.sdf