CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189355 (2531420)

Formula C₁₆H₁₇N₅OS

MW 327.4

InChIKey IYOSZTMOGCTSQK-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 3.9073

PSA 101.06

MR 91.5507

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.48192

PM7_Total_Energy_ev -3595.98785

PM7_Electronic_Energy_ev -25779.29481

PM7_Dipole_Debye 4.01053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.616

PM7_LUMO_Energy_ev -0.824

PM7_COSMO_Area_square_ang 353.95

PM7_COSMO_Volue_cubic_ang 383.03

PM7_Electron_Affinity_ev 0.824

PM7_Ionization_Energy_ev 8.616

PM7_Energy_Gap_ev 7.792

PM7_Global_Hardness_ev 3.896

PM7_Global_Softness_ev 0.25667351129363447

PM7_Chemical_Potential_ev -4.72

PM7_Electronigativity_ev 4.72

PM7_Back_Donation_Energy_ev -0.974

PM7_Electrophilicity_ev 2.8591375770020533

OPENEYE_Name 3-(5-isopropoxy-2-pyridyl)-~{N}-(3-methyl-2-pyridyl)-1,2,4-thiadiazol-5-amine

SMILES c1cc(c(nc1)Nc2nc(ns2)c3ccc(cn3)OC(C)C)C

Canonical_SMILES CC(Oc1ccc(nc1)c1nsc(n1)Nc1ncccc1C)C

InChI 1/C16H17N5OS/c1-10(2)22-12-6-7-13(18-9-12)15-20-16(23-21-15)19-14-11(3)5-4-8-17-14/h4-10H,1-3H3,(H,17,19,20,21)/f/h19H

InChI_3D 1S/C16H17N5OS/c1-10(2)22-12-6-7-13(18-9-12)15-20-16(23-21-15)19-14-11(3)5-4-8-17-14/h4-10H,1-3H3,(H,17,19,20,21)

AuxInfo 1/1/N:14,15,13,1,2,3,4,5,6,16,7,8,9,10,11,12,18,17,21,19,20,22,23/E:(1,2)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3d6;s4;d7;s9;;s7;;;s14s15;s6d9;d5s10;s11d12;d11;s10s12;s8s16;s12s20;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;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;.8675,.4975,0;4.0288,6.9544,0;2.8356,5.3429,0;.8675,1.5027,0;2.2441,4.5366,0;1.7379,3.0001,0;1.7328,-.0038,0;5.1425,9.0738,0;3.3081,8.2767,0;4.2253,8.6752,0;2.4283,6.2618,0;0,2.0104,0;2.5504,3.583,0;1.2426,4.5423,0;1.735,2.0001,0;4.6238,7.7581,0;.9286,3.5881,0;-1.3001,.2469,0;0,-.5,0;4.9229,5.9806,0;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;4.9432,9.5323,0;5.601,9.273,0;5.3417,8.6152,0;3.5074,7.8181,0;3.1089,8.7353,0;2.8496,8.0775,0;4.026,9.1338,0;2.1673,1.7489,0;

Duplicates CHEMBL5189355

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189355.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189355.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189355.sdf

Formula	C₁₆H₁₇N₅OS
MW	327.4
InChIKey	IYOSZTMOGCTSQK-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	3.9073
PSA	101.06
MR	91.5507
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.48192
PM7_Total_Energy_ev	-3595.98785
PM7_Electronic_Energy_ev	-25779.29481
PM7_Dipole_Debye	4.01053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.616
PM7_LUMO_Energy_ev	-0.824
PM7_COSMO_Area_square_ang	353.95
PM7_COSMO_Volue_cubic_ang	383.03
PM7_Electron_Affinity_ev	0.824
PM7_Ionization_Energy_ev	8.616
PM7_Energy_Gap_ev	7.792
PM7_Global_Hardness_ev	3.896
PM7_Global_Softness_ev	0.25667351129363447
PM7_Chemical_Potential_ev	-4.72
PM7_Electronigativity_ev	4.72
PM7_Back_Donation_Energy_ev	-0.974
PM7_Electrophilicity_ev	2.8591375770020533
OPENEYE_Name	3-(5-isopropoxy-2-pyridyl)-~{N}-(3-methyl-2-pyridyl)-1,2,4-thiadiazol-5-amine
SMILES	c1cc(c(nc1)Nc2nc(ns2)c3ccc(cn3)OC(C)C)C
Canonical_SMILES	CC(Oc1ccc(nc1)c1nsc(n1)Nc1ncccc1C)C
InChI	1/C16H17N5OS/c1-10(2)22-12-6-7-13(18-9-12)15-20-16(23-21-15)19-14-11(3)5-4-8-17-14/h4-10H,1-3H3,(H,17,19,20,21)/f/h19H
InChI_3D	1S/C16H17N5OS/c1-10(2)22-12-6-7-13(18-9-12)15-20-16(23-21-15)19-14-11(3)5-4-8-17-14/h4-10H,1-3H3,(H,17,19,20,21)
AuxInfo	1/1/N:14,15,13,1,2,3,4,5,6,16,7,8,9,10,11,12,18,17,21,19,20,22,23/E:(1,2)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3d6;s4;d7;s9;;s7;;;s14s15;s6d9;d5s10;s11d12;d11;s10s12;s8s16;s12s20;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;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;.8675,.4975,0;4.0288,6.9544,0;2.8356,5.3429,0;.8675,1.5027,0;2.2441,4.5366,0;1.7379,3.0001,0;1.7328,-.0038,0;5.1425,9.0738,0;3.3081,8.2767,0;4.2253,8.6752,0;2.4283,6.2618,0;0,2.0104,0;2.5504,3.583,0;1.2426,4.5423,0;1.735,2.0001,0;4.6238,7.7581,0;.9286,3.5881,0;-1.3001,.2469,0;0,-.5,0;4.9229,5.9806,0;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;4.9432,9.5323,0;5.601,9.273,0;5.3417,8.6152,0;3.5074,7.8181,0;3.1089,8.7353,0;2.8496,8.0775,0;4.026,9.1338,0;2.1673,1.7489,0;
Duplicates	CHEMBL5189355
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189355.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189355.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189355.sdf