CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189287 (2531350)

Formula C₁₇H₁₄N₆O₂S₂

MW 398.46

InChIKey MGBFNOPMLWWFAX-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 2.27148

PSA 160.39

MR 105.119

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.80203

PM7_Total_Energy_ev -4336.02384

PM7_Electronic_Energy_ev -32269.74726

PM7_Dipole_Debye 7.6767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.816

PM7_LUMO_Energy_ev -1.188

PM7_COSMO_Area_square_ang 390.08

PM7_COSMO_Volue_cubic_ang 434.03

PM7_Electron_Affinity_ev 1.188

PM7_Ionization_Energy_ev 8.816

PM7_Energy_Gap_ev 7.628

PM7_Global_Hardness_ev 3.814

PM7_Global_Softness_ev 0.26219192448872575

PM7_Chemical_Potential_ev -5.002

PM7_Electronigativity_ev 5.002

PM7_Back_Donation_Energy_ev -0.9535

PM7_Electrophilicity_ev 3.280021499737808

OPENEYE_Name ~{N}-[3-cyano-6-(thiazole-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)c4cscn4

Canonical_SMILES N#Cc1c(sc2c1CCN(C2)C(=O)c1cscn1)NC(=O)c1cnn(c1)C

InChI 1/C17H14N6O2S2/c1-22-6-10(5-20-22)15(24)21-16-12(4-18)11-2-3-23(7-14(11)27-16)17(25)13-8-26-9-19-13/h5-6,8-9H,2-3,7H2,1H3,(H,21,24)/f/h21H

InChI_3D 1S/C17H14N6O2S2/c1-22-6-10(5-20-22)15(24)21-16-12(4-18)11-2-3-23(7-14(11)27-16)17(25)13-8-26-9-19-13/h5-6,8-9H,2-3,7H2,1H3,(H,21,24)

AuxInfo 1/1/N:17,14,16,1,2,3,15,4,5,7,8,6,9,10,12,11,13,18,20,19,23,21,22,24,25,26,27/F:m/rA:41nCCCCCCCCCCCCCCCCCNNNNNNOOSSHHHHHHHHHHHHHH/rB:;;;;s1;s2d3;s6;d4;d8;d6;s7;s9;s8;s10;s14;;t1;d2;d5s9;s3s17s19;s13s15s16;s11s12;d12;d13;s4s5;s10s11;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s17;s23;/rC:3.0028,-1.2636,0;6.3745,2.1767,0;6.3755,.559,0;-1.6804,3.0897,0;-.3742,4.0473,0;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;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;-.0628,3.0953,0;7.3284,.8676,0;0,1.0058,0;4.2858,.5024,0;4.2857,2.2344,0;-1.732,1.0007,0;-1.3787,4.0434,0;2.6938,1.3169,0;6.2192,2.6519,0;6.2211,.0835,0;-2.1552,2.933,0;-.0816,4.4527,0;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 CHEMBL5189287

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189287.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189287.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189287.sdf

Formula	C₁₇H₁₄N₆O₂S₂
MW	398.46
InChIKey	MGBFNOPMLWWFAX-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	2.27148
PSA	160.39
MR	105.119
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.80203
PM7_Total_Energy_ev	-4336.02384
PM7_Electronic_Energy_ev	-32269.74726
PM7_Dipole_Debye	7.6767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.816
PM7_LUMO_Energy_ev	-1.188
PM7_COSMO_Area_square_ang	390.08
PM7_COSMO_Volue_cubic_ang	434.03
PM7_Electron_Affinity_ev	1.188
PM7_Ionization_Energy_ev	8.816
PM7_Energy_Gap_ev	7.628
PM7_Global_Hardness_ev	3.814
PM7_Global_Softness_ev	0.26219192448872575
PM7_Chemical_Potential_ev	-5.002
PM7_Electronigativity_ev	5.002
PM7_Back_Donation_Energy_ev	-0.9535
PM7_Electrophilicity_ev	3.280021499737808
OPENEYE_Name	~{N}-[3-cyano-6-(thiazole-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)c4cscn4
Canonical_SMILES	N#Cc1c(sc2c1CCN(C2)C(=O)c1cscn1)NC(=O)c1cnn(c1)C
InChI	1/C17H14N6O2S2/c1-22-6-10(5-20-22)15(24)21-16-12(4-18)11-2-3-23(7-14(11)27-16)17(25)13-8-26-9-19-13/h5-6,8-9H,2-3,7H2,1H3,(H,21,24)/f/h21H
InChI_3D	1S/C17H14N6O2S2/c1-22-6-10(5-20-22)15(24)21-16-12(4-18)11-2-3-23(7-14(11)27-16)17(25)13-8-26-9-19-13/h5-6,8-9H,2-3,7H2,1H3,(H,21,24)
AuxInfo	1/1/N:17,14,16,1,2,3,15,4,5,7,8,6,9,10,12,11,13,18,20,19,23,21,22,24,25,26,27/F:m/rA:41nCCCCCCCCCCCCCCCCCNNNNNNOOSSHHHHHHHHHHHHHH/rB:;;;;s1;s2d3;s6;d4;d8;d6;s7;s9;s8;s10;s14;;t1;d2;d5s9;s3s17s19;s13s15s16;s11s12;d12;d13;s4s5;s10s11;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s17;s23;/rC:3.0028,-1.2636,0;6.3745,2.1767,0;6.3755,.559,0;-1.6804,3.0897,0;-.3742,4.0473,0;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;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;-.0628,3.0953,0;7.3284,.8676,0;0,1.0058,0;4.2858,.5024,0;4.2857,2.2344,0;-1.732,1.0007,0;-1.3787,4.0434,0;2.6938,1.3169,0;6.2192,2.6519,0;6.2211,.0835,0;-2.1552,2.933,0;-.0816,4.4527,0;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	CHEMBL5189287
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189287.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189287.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189287.sdf