CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193833 (2536385)

Formula C₂₃H₁₈N₆OS

MW 426.5

InChIKey JZQHIWYVXWIZST-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 5.2337

PSA 112.97

MR 123.656

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.78209

PM7_Total_Energy_ev -4655.07583

PM7_Electronic_Energy_ev -37159.96935

PM7_Dipole_Debye 8.34341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.557

PM7_LUMO_Energy_ev -1.38

PM7_COSMO_Area_square_ang 437.3

PM7_COSMO_Volue_cubic_ang 489.15

PM7_Electron_Affinity_ev 1.38

PM7_Ionization_Energy_ev 8.557

PM7_Energy_Gap_ev 7.177

PM7_Global_Hardness_ev 3.5885

PM7_Global_Softness_ev 0.2786679671171799

PM7_Chemical_Potential_ev -4.9685

PM7_Electronigativity_ev 4.9685

PM7_Back_Donation_Energy_ev -0.897125

PM7_Electrophilicity_ev 3.4395976382889786

OPENEYE_Name 4-[[4-(benzothiophen-2-yl)pyrimidin-2-yl]amino]-~{N}-(1-methylpyrazol-4-yl)benzamide

SMILES c1ccc2c(c1)cc(s2)c3ccnc(n3)Nc4ccc(cc4)C(=O)Nc5cnn(c5)C

Canonical_SMILES Cn1ncc(c1)NC(=O)c1ccc(cc1)Nc1nccc(n1)c1cc2c(s1)cccc2

InChI 1/C23H18N6OS/c1-29-14-18(13-25-29)26-22(30)15-6-8-17(9-7-15)27-23-24-11-10-19(28-23)21-12-16-4-2-3-5-20(16)31-21/h2-14H,1H3,(H,26,30)(H,24,27,28)/f/h26-27H

InChI_3D 1S/C23H18N6OS/c1-29-14-18(13-25-29)26-22(30)15-6-8-17(9-7-15)27-23-24-11-10-19(28-23)21-12-16-4-2-3-5-20(16)31-21/h2-14H,1H3,(H,26,30)(H,24,27,28)

AuxInfo 1/1/N:23,1,2,3,8,4,5,6,7,9,11,10,12,13,15,14,16,17,19,18,20,22,21,24,25,29,28,26,27,30,31/E:(6,7)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;d9;;;d3s10;s4d5;s6d7;s12d13;d8s14;s9;d10s19;;s15;;s11d21;d12;d19s21;s13s23s25;s16s21;s17s22;d22;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s28;s29;/rC:1.3695,-4.7834,0;.3637,-4.7834,0;1.8674,-3.9155,0;1.742,4.018,0;3.477,4.013,0;1.7391,3.0128,0;3.4741,3.0078,0;-.1442,-3.9153,0;;1.6822,-2.0896,0;0,1.0051,0;2.6777,7.6016,0;4.2954,7.5979,0;1.3708,-3.0474,0;2.611,4.513,0;2.6052,2.5026,0;3.4842,7.0105,0;.3638,-3.0474,0;.8674,-.4976,0;.8674,-1.4976,0;1.7348,1.0051,0;2.6139,5.513,0;4.5799,9.3589,0;.8674,1.5126,0;2.9851,8.5536,0;1.7348,0,0;3.9897,8.5516,0;2.6023,1.5026,0;3.4813,6.0105,0;1.7493,6.0155,0;.0528,-2.0896,0;1.6201,-5.2161,0;.115,-5.2171,0;2.3674,-3.9157,0;1.3101,4.2699,0;3.9104,4.2624,0;1.3047,2.7653,0;3.9071,2.7578,0;-.6442,-3.9153,0;-.4327,-.2506,0;2.1577,-1.9352,0;-.4337,1.2538,0;2.202,7.4477,0;4.7705,7.442,0;4.1762,9.654,0;4.9835,9.0638,0;4.875,9.7625,0;3.0346,1.2513,0;3.9136,5.7592,0;

Duplicates CHEMBL5193833

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193833.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193833.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193833.sdf

Formula	C₂₃H₁₈N₆OS
MW	426.5
InChIKey	JZQHIWYVXWIZST-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	5.2337
PSA	112.97
MR	123.656
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.78209
PM7_Total_Energy_ev	-4655.07583
PM7_Electronic_Energy_ev	-37159.96935
PM7_Dipole_Debye	8.34341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.557
PM7_LUMO_Energy_ev	-1.38
PM7_COSMO_Area_square_ang	437.3
PM7_COSMO_Volue_cubic_ang	489.15
PM7_Electron_Affinity_ev	1.38
PM7_Ionization_Energy_ev	8.557
PM7_Energy_Gap_ev	7.177
PM7_Global_Hardness_ev	3.5885
PM7_Global_Softness_ev	0.2786679671171799
PM7_Chemical_Potential_ev	-4.9685
PM7_Electronigativity_ev	4.9685
PM7_Back_Donation_Energy_ev	-0.897125
PM7_Electrophilicity_ev	3.4395976382889786
OPENEYE_Name	4-[[4-(benzothiophen-2-yl)pyrimidin-2-yl]amino]-~{N}-(1-methylpyrazol-4-yl)benzamide
SMILES	c1ccc2c(c1)cc(s2)c3ccnc(n3)Nc4ccc(cc4)C(=O)Nc5cnn(c5)C
Canonical_SMILES	Cn1ncc(c1)NC(=O)c1ccc(cc1)Nc1nccc(n1)c1cc2c(s1)cccc2
InChI	1/C23H18N6OS/c1-29-14-18(13-25-29)26-22(30)15-6-8-17(9-7-15)27-23-24-11-10-19(28-23)21-12-16-4-2-3-5-20(16)31-21/h2-14H,1H3,(H,26,30)(H,24,27,28)/f/h26-27H
InChI_3D	1S/C23H18N6OS/c1-29-14-18(13-25-29)26-22(30)15-6-8-17(9-7-15)27-23-24-11-10-19(28-23)21-12-16-4-2-3-5-20(16)31-21/h2-14H,1H3,(H,26,30)(H,24,27,28)
AuxInfo	1/1/N:23,1,2,3,8,4,5,6,7,9,11,10,12,13,15,14,16,17,19,18,20,22,21,24,25,29,28,26,27,30,31/E:(6,7)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;d9;;;d3s10;s4d5;s6d7;s12d13;d8s14;s9;d10s19;;s15;;s11d21;d12;d19s21;s13s23s25;s16s21;s17s22;d22;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s28;s29;/rC:1.3695,-4.7834,0;.3637,-4.7834,0;1.8674,-3.9155,0;1.742,4.018,0;3.477,4.013,0;1.7391,3.0128,0;3.4741,3.0078,0;-.1442,-3.9153,0;;1.6822,-2.0896,0;0,1.0051,0;2.6777,7.6016,0;4.2954,7.5979,0;1.3708,-3.0474,0;2.611,4.513,0;2.6052,2.5026,0;3.4842,7.0105,0;.3638,-3.0474,0;.8674,-.4976,0;.8674,-1.4976,0;1.7348,1.0051,0;2.6139,5.513,0;4.5799,9.3589,0;.8674,1.5126,0;2.9851,8.5536,0;1.7348,0,0;3.9897,8.5516,0;2.6023,1.5026,0;3.4813,6.0105,0;1.7493,6.0155,0;.0528,-2.0896,0;1.6201,-5.2161,0;.115,-5.2171,0;2.3674,-3.9157,0;1.3101,4.2699,0;3.9104,4.2624,0;1.3047,2.7653,0;3.9071,2.7578,0;-.6442,-3.9153,0;-.4327,-.2506,0;2.1577,-1.9352,0;-.4337,1.2538,0;2.202,7.4477,0;4.7705,7.442,0;4.1762,9.654,0;4.9835,9.0638,0;4.875,9.7625,0;3.0346,1.2513,0;3.9136,5.7592,0;
Duplicates	CHEMBL5193833
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193833.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193833.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193833.sdf