CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193636 (2536146)

Formula C₁₇H₁₈N₆O₂S

MW 370.43

InChIKey WIKIEHXUPQLQNT-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.6303

PSA 130.16

MR 100.897

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.5634

PM7_Total_Energy_ev -4214.02832

PM7_Electronic_Energy_ev -31283.91912

PM7_Dipole_Debye 1.27945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.75

PM7_LUMO_Energy_ev -0.947

PM7_COSMO_Area_square_ang 391.61

PM7_COSMO_Volue_cubic_ang 424.93

PM7_Electron_Affinity_ev 0.947

PM7_Ionization_Energy_ev 8.75

PM7_Energy_Gap_ev 7.803

PM7_Global_Hardness_ev 3.9015

PM7_Global_Softness_ev 0.2563116749967961

PM7_Chemical_Potential_ev -4.8485

PM7_Electronigativity_ev 4.8485

PM7_Back_Donation_Energy_ev -0.975375

PM7_Electrophilicity_ev 3.012681308471101

OPENEYE_Name ~{N}-[2-[[3-(5-isopropoxy-2-pyridyl)-1,2,4-thiadiazol-5-yl]amino]-3-pyridyl]acetamide

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

Canonical_SMILES CC(=O)Nc1cccnc1Nc1snc(n1)c1ccc(cn1)OC(C)C

InChI 1/C17H18N6O2S/c1-10(2)25-12-6-7-13(19-9-12)16-22-17(26-23-16)21-15-14(20-11(3)24)5-4-8-18-15/h4-10H,1-3H3,(H,20,24)(H,18,21,22,23)/f/h20-21H

InChI_3D 1S/C17H18N6O2S/c1-10(2)25-12-6-7-13(19-9-12)16-22-17(26-23-16)21-15-14(20-11(3)24)5-4-8-18-15/h4-10H,1-3H3,(H,20,24)(H,18,21,22,23)

AuxInfo 1/1/N:15,16,14,1,2,3,4,5,6,17,13,8,9,7,10,11,12,19,18,22,23,20,21,24,25,26/E:(1,2)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3d6;s4;d7;s9;;;s13;;;s15s16;s6d9;d5s10;s11d12;d11;s7s13;s10s12;d13;s8s17;s12s21;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s22;s23;/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;1.7313,-1.0038,0;.8646,-1.5025,0;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;1.7328,-.0038,0;1.735,2.0001,0;2.5966,-1.505,0;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;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;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;2.1662,.2456,0;2.1673,1.7489,0;

Duplicates CHEMBL5193636

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193636.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193636.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193636.sdf

Formula	C₁₇H₁₈N₆O₂S
MW	370.43
InChIKey	WIKIEHXUPQLQNT-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.6303
PSA	130.16
MR	100.897
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.5634
PM7_Total_Energy_ev	-4214.02832
PM7_Electronic_Energy_ev	-31283.91912
PM7_Dipole_Debye	1.27945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.75
PM7_LUMO_Energy_ev	-0.947
PM7_COSMO_Area_square_ang	391.61
PM7_COSMO_Volue_cubic_ang	424.93
PM7_Electron_Affinity_ev	0.947
PM7_Ionization_Energy_ev	8.75
PM7_Energy_Gap_ev	7.803
PM7_Global_Hardness_ev	3.9015
PM7_Global_Softness_ev	0.2563116749967961
PM7_Chemical_Potential_ev	-4.8485
PM7_Electronigativity_ev	4.8485
PM7_Back_Donation_Energy_ev	-0.975375
PM7_Electrophilicity_ev	3.012681308471101
OPENEYE_Name	~{N}-[2-[[3-(5-isopropoxy-2-pyridyl)-1,2,4-thiadiazol-5-yl]amino]-3-pyridyl]acetamide
SMILES	c1cc(c(nc1)Nc2nc(ns2)c3ccc(cn3)OC(C)C)NC(=O)C
Canonical_SMILES	CC(=O)Nc1cccnc1Nc1snc(n1)c1ccc(cn1)OC(C)C
InChI	1/C17H18N6O2S/c1-10(2)25-12-6-7-13(19-9-12)16-22-17(26-23-16)21-15-14(20-11(3)24)5-4-8-18-15/h4-10H,1-3H3,(H,20,24)(H,18,21,22,23)/f/h20-21H
InChI_3D	1S/C17H18N6O2S/c1-10(2)25-12-6-7-13(19-9-12)16-22-17(26-23-16)21-15-14(20-11(3)24)5-4-8-18-15/h4-10H,1-3H3,(H,20,24)(H,18,21,22,23)
AuxInfo	1/1/N:15,16,14,1,2,3,4,5,6,17,13,8,9,7,10,11,12,19,18,22,23,20,21,24,25,26/E:(1,2)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3d6;s4;d7;s9;;;s13;;;s15s16;s6d9;d5s10;s11d12;d11;s7s13;s10s12;d13;s8s17;s12s21;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s22;s23;/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;1.7313,-1.0038,0;.8646,-1.5025,0;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;1.7328,-.0038,0;1.735,2.0001,0;2.5966,-1.505,0;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;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;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;2.1662,.2456,0;2.1673,1.7489,0;
Duplicates	CHEMBL5193636
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193636.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193636.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193636.sdf