CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188887 (2530899)

Formula C₁₆H₁₇N₅O₂S

MW 343.4

InChIKey RKHZQSFXUIKSGN-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 3.6075

PSA 110.29

MR 93.0767

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.12291

PM7_Total_Energy_ev -3890.66833

PM7_Electronic_Energy_ev -27856.91143

PM7_Dipole_Debye 5.49084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.45

PM7_LUMO_Energy_ev -0.821

PM7_COSMO_Area_square_ang 363.64

PM7_COSMO_Volue_cubic_ang 394.66

PM7_Electron_Affinity_ev 0.821

PM7_Ionization_Energy_ev 8.45

PM7_Energy_Gap_ev 7.629

PM7_Global_Hardness_ev 3.8145

PM7_Global_Softness_ev 0.26215755669157165

PM7_Chemical_Potential_ev -4.6355

PM7_Electronigativity_ev 4.6355

PM7_Back_Donation_Energy_ev -0.953625

PM7_Electrophilicity_ev 2.816602470834972

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

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

Canonical_SMILES COc1cccnc1Nc1snc(n1)c1ccc(cn1)OC(C)C

InChI 1/C16H17N5O2S/c1-10(2)23-11-6-7-12(18-9-11)14-19-16(24-21-14)20-15-13(22-3)5-4-8-17-15/h4-10H,1-3H3,(H,17,19,20,21)/f/h20H

InChI_3D 1S/C16H17N5O2S/c1-10(2)23-11-6-7-12(18-9-11)14-19-16(24-21-14)20-15-13(22-3)5-4-8-17-15/h4-10H,1-3H3,(H,17,19,20,21)

AuxInfo 1/1/N:13,14,15,1,2,3,4,5,6,16,7,9,8,11,10,12,18,17,19,21,20,22,23,24/E:(1,2)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s3d6;s2;s4;d8;s9;;;;;s13s14;s6d9;d5s10;s11d12;d11;s10s12;s8s15;s7s16;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;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;5.1425,9.0738,0;3.3081,8.2767,0;1.7313,-1.0038,0;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;1.7328,-.0038,0;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;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;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;4.026,9.1338,0;2.1673,1.7489,0;

Duplicates CHEMBL5188887

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188887.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188887.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188887.sdf

Formula	C₁₆H₁₇N₅O₂S
MW	343.4
InChIKey	RKHZQSFXUIKSGN-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	3.6075
PSA	110.29
MR	93.0767
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.12291
PM7_Total_Energy_ev	-3890.66833
PM7_Electronic_Energy_ev	-27856.91143
PM7_Dipole_Debye	5.49084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.45
PM7_LUMO_Energy_ev	-0.821
PM7_COSMO_Area_square_ang	363.64
PM7_COSMO_Volue_cubic_ang	394.66
PM7_Electron_Affinity_ev	0.821
PM7_Ionization_Energy_ev	8.45
PM7_Energy_Gap_ev	7.629
PM7_Global_Hardness_ev	3.8145
PM7_Global_Softness_ev	0.26215755669157165
PM7_Chemical_Potential_ev	-4.6355
PM7_Electronigativity_ev	4.6355
PM7_Back_Donation_Energy_ev	-0.953625
PM7_Electrophilicity_ev	2.816602470834972
OPENEYE_Name	3-(5-isopropoxy-2-pyridyl)-~{N}-(3-methoxy-2-pyridyl)-1,2,4-thiadiazol-5-amine
SMILES	c1cc(c(nc1)Nc2nc(ns2)c3ccc(cn3)OC(C)C)OC
Canonical_SMILES	COc1cccnc1Nc1snc(n1)c1ccc(cn1)OC(C)C
InChI	1/C16H17N5O2S/c1-10(2)23-11-6-7-12(18-9-11)14-19-16(24-21-14)20-15-13(22-3)5-4-8-17-15/h4-10H,1-3H3,(H,17,19,20,21)/f/h20H
InChI_3D	1S/C16H17N5O2S/c1-10(2)23-11-6-7-12(18-9-11)14-19-16(24-21-14)20-15-13(22-3)5-4-8-17-15/h4-10H,1-3H3,(H,17,19,20,21)
AuxInfo	1/1/N:13,14,15,1,2,3,4,5,6,16,7,9,8,11,10,12,18,17,19,21,20,22,23,24/E:(1,2)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s3d6;s2;s4;d8;s9;;;;;s13s14;s6d9;d5s10;s11d12;d11;s10s12;s8s15;s7s16;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;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;5.1425,9.0738,0;3.3081,8.2767,0;1.7313,-1.0038,0;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;1.7328,-.0038,0;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;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;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;4.026,9.1338,0;2.1673,1.7489,0;
Duplicates	CHEMBL5188887
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188887.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188887.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188887.sdf