CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188734 (2530733)

Formula C₁₆H₁₆N₆OS

MW 340.4

InChIKey ZRGNVFLWEXJUJS-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 2.8219

PSA 112.14

MR 93.3422

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.45506

PM7_Total_Energy_ev -3768.65356

PM7_Electronic_Energy_ev -27282.13931

PM7_Dipole_Debye 6.87027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.878

PM7_LUMO_Energy_ev -1.127

PM7_COSMO_Area_square_ang 357.8

PM7_COSMO_Volue_cubic_ang 393.34

PM7_Electron_Affinity_ev 1.127

PM7_Ionization_Energy_ev 8.878

PM7_Energy_Gap_ev 7.751

PM7_Global_Hardness_ev 3.8755

PM7_Global_Softness_ev 0.2580312217778351

PM7_Chemical_Potential_ev -5.0025

PM7_Electronigativity_ev 5.0025

PM7_Back_Donation_Energy_ev -0.968875

PM7_Electrophilicity_ev 3.22861646884273

OPENEYE_Name ~{N},~{N}-dimethyl-6-[5-[(3-methyl-2-pyridyl)amino]-1,2,4-thiadiazol-3-yl]pyridine-3-carboxamide

SMILES c1cc(c(nc1)Nc2nc(ns2)c3ccc(cn3)C(=O)N(C)C)C

Canonical_SMILES CN(C(=O)c1ccc(nc1)c1nsc(n1)Nc1ncccc1C)C

InChI 1/C16H16N6OS/c1-10-5-4-8-17-13(10)19-16-20-14(21-24-16)12-7-6-11(9-18-12)15(23)22(2)3/h4-9H,1-3H3,(H,17,19,20,21)/f/h19H

InChI_3D 1S/C16H16N6OS/c1-10-5-4-8-17-13(10)19-16-20-14(21-24-16)12-7-6-11(9-18-12)15(23)22(2)3/h4-9H,1-3H3,(H,17,19,20,21)

AuxInfo 1/1/N:14,15,16,1,3,2,4,5,6,8,7,9,10,11,13,12,18,17,21,19,20,22,23,24/E:(2,3)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2d6;s3;s4;d8;s9;;s7;s8;;;s6d9;d5s10;s11d12;d11;s10s12;s13s15s16;d13;s12s20;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s21;/rC:-.8675,.4975,0;4.426,6.0366,0;;3.8345,5.2303,0;-.8675,1.5027,0;3.0299,7.067,0;4.0288,6.9544,0;.8675,.4975,0;2.8356,5.3429,0;.8675,1.5027,0;2.2441,4.5366,0;1.7379,3.0001,0;5.0701,8.3609,0;1.7328,-.0038,0;6.4622,7.3303,0;6.6587,9.0511,0;2.4283,6.2618,0;0,2.0104,0;2.5504,3.583,0;1.2426,4.5423,0;1.735,2.0001,0;6.0636,8.2474,0;4.6716,9.278,0;.9286,3.5881,0;-1.3001,.2469,0;4.9229,5.9806,0;0,-.5,0;4.0351,4.7723,0;-1.3012,1.7514,0;2.8314,7.5258,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;6.0036,7.131,0;6.9207,7.5295,0;6.6614,6.8717,0;7.0605,8.7536,0;6.2568,9.3486,0;6.9562,9.453,0;2.1673,1.7489,0;

Duplicates CHEMBL5188734

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188734.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188734.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188734.sdf

Formula	C₁₆H₁₆N₆OS
MW	340.4
InChIKey	ZRGNVFLWEXJUJS-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	2.8219
PSA	112.14
MR	93.3422
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.45506
PM7_Total_Energy_ev	-3768.65356
PM7_Electronic_Energy_ev	-27282.13931
PM7_Dipole_Debye	6.87027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.878
PM7_LUMO_Energy_ev	-1.127
PM7_COSMO_Area_square_ang	357.8
PM7_COSMO_Volue_cubic_ang	393.34
PM7_Electron_Affinity_ev	1.127
PM7_Ionization_Energy_ev	8.878
PM7_Energy_Gap_ev	7.751
PM7_Global_Hardness_ev	3.8755
PM7_Global_Softness_ev	0.2580312217778351
PM7_Chemical_Potential_ev	-5.0025
PM7_Electronigativity_ev	5.0025
PM7_Back_Donation_Energy_ev	-0.968875
PM7_Electrophilicity_ev	3.22861646884273
OPENEYE_Name	~{N},~{N}-dimethyl-6-[5-[(3-methyl-2-pyridyl)amino]-1,2,4-thiadiazol-3-yl]pyridine-3-carboxamide
SMILES	c1cc(c(nc1)Nc2nc(ns2)c3ccc(cn3)C(=O)N(C)C)C
Canonical_SMILES	CN(C(=O)c1ccc(nc1)c1nsc(n1)Nc1ncccc1C)C
InChI	1/C16H16N6OS/c1-10-5-4-8-17-13(10)19-16-20-14(21-24-16)12-7-6-11(9-18-12)15(23)22(2)3/h4-9H,1-3H3,(H,17,19,20,21)/f/h19H
InChI_3D	1S/C16H16N6OS/c1-10-5-4-8-17-13(10)19-16-20-14(21-24-16)12-7-6-11(9-18-12)15(23)22(2)3/h4-9H,1-3H3,(H,17,19,20,21)
AuxInfo	1/1/N:14,15,16,1,3,2,4,5,6,8,7,9,10,11,13,12,18,17,21,19,20,22,23,24/E:(2,3)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2d6;s3;s4;d8;s9;;s7;s8;;;s6d9;d5s10;s11d12;d11;s10s12;s13s15s16;d13;s12s20;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s21;/rC:-.8675,.4975,0;4.426,6.0366,0;;3.8345,5.2303,0;-.8675,1.5027,0;3.0299,7.067,0;4.0288,6.9544,0;.8675,.4975,0;2.8356,5.3429,0;.8675,1.5027,0;2.2441,4.5366,0;1.7379,3.0001,0;5.0701,8.3609,0;1.7328,-.0038,0;6.4622,7.3303,0;6.6587,9.0511,0;2.4283,6.2618,0;0,2.0104,0;2.5504,3.583,0;1.2426,4.5423,0;1.735,2.0001,0;6.0636,8.2474,0;4.6716,9.278,0;.9286,3.5881,0;-1.3001,.2469,0;4.9229,5.9806,0;0,-.5,0;4.0351,4.7723,0;-1.3012,1.7514,0;2.8314,7.5258,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;6.0036,7.131,0;6.9207,7.5295,0;6.6614,6.8717,0;7.0605,8.7536,0;6.2568,9.3486,0;6.9562,9.453,0;2.1673,1.7489,0;
Duplicates	CHEMBL5188734
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188734.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188734.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188734.sdf