CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191697 (2534027)

Formula C₁₈H₁₉N₅O₂S

MW 369.44

InChIKey VMKBGLZEVLRFNW-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 3.6779

PSA 110.29

MR 100.136

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.72206

PM7_Total_Energy_ev -4163.6475

PM7_Electronic_Energy_ev -31365.4651

PM7_Dipole_Debye 7.12949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.668

PM7_LUMO_Energy_ev -0.882

PM7_COSMO_Area_square_ang 383.33

PM7_COSMO_Volue_cubic_ang 423.65

PM7_Electron_Affinity_ev 0.882

PM7_Ionization_Energy_ev 8.668

PM7_Energy_Gap_ev 7.786

PM7_Global_Hardness_ev 3.893

PM7_Global_Softness_ev 0.25687130747495507

PM7_Chemical_Potential_ev -4.775

PM7_Electronigativity_ev 4.775

PM7_Back_Donation_Energy_ev -0.97325

PM7_Electrophilicity_ev 2.9284131774980735

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

SMILES c1cc(c(nc1)Nc2nc(ns2)c3ccc(cn3)OC4CCOCC4)C

Canonical_SMILES Cc1cccnc1Nc1snc(n1)c1ccc(cn1)OC1CCOCC1

InChI 1/C18H19N5O2S/c1-12-3-2-8-19-16(12)21-18-22-17(23-26-18)15-5-4-14(11-20-15)25-13-6-9-24-10-7-13/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,19,21,22,23)/f/h21H

InChI_3D 1S/C18H19N5O2S/c1-12-3-2-8-19-16(12)21-18-22-17(23-26-18)15-5-4-14(11-20-15)25-13-6-9-24-10-7-13/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,19,21,22,23)

AuxInfo 1/1/N:18,1,2,3,4,13,14,5,15,16,6,7,17,8,9,10,11,12,20,19,23,21,22,24,25,26/E:(6,7)(9,10)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3d6;s4;d7;s9;;;;s13;s14;s13s14;s7;s6d9;d5s10;s11d12;d11;s10s12;s15s16;s8s17;s12s22;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;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;3.2354,10.086,0;4.8993,9.5944,0;3.5202,11.05,0;5.1841,10.5585,0;3.9264,9.3631,0;1.7328,-.0038,0;2.4283,6.2618,0;0,2.0104,0;2.5504,3.583,0;1.2426,4.5423,0;1.735,2.0001,0;4.496,11.2911,0;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;2.9391,9.6833,0;2.7876,10.3083,0;5.3961,9.5377,0;4.9292,9.0953,0;3.0233,11.1053,0;3.4874,11.5489,0;5.4828,10.9594,0;5.6313,10.3348,0;3.5099,9.0864,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;2.1673,1.7489,0;

Duplicates CHEMBL5191697

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191697.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191697.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191697.sdf

Formula	C₁₈H₁₉N₅O₂S
MW	369.44
InChIKey	VMKBGLZEVLRFNW-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	3.6779
PSA	110.29
MR	100.136
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.72206
PM7_Total_Energy_ev	-4163.6475
PM7_Electronic_Energy_ev	-31365.4651
PM7_Dipole_Debye	7.12949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.668
PM7_LUMO_Energy_ev	-0.882
PM7_COSMO_Area_square_ang	383.33
PM7_COSMO_Volue_cubic_ang	423.65
PM7_Electron_Affinity_ev	0.882
PM7_Ionization_Energy_ev	8.668
PM7_Energy_Gap_ev	7.786
PM7_Global_Hardness_ev	3.893
PM7_Global_Softness_ev	0.25687130747495507
PM7_Chemical_Potential_ev	-4.775
PM7_Electronigativity_ev	4.775
PM7_Back_Donation_Energy_ev	-0.97325
PM7_Electrophilicity_ev	2.9284131774980735
OPENEYE_Name	~{N}-(3-methyl-2-pyridyl)-3-(5-tetrahydropyran-4-yloxy-2-pyridyl)-1,2,4-thiadiazol-5-amine
SMILES	c1cc(c(nc1)Nc2nc(ns2)c3ccc(cn3)OC4CCOCC4)C
Canonical_SMILES	Cc1cccnc1Nc1snc(n1)c1ccc(cn1)OC1CCOCC1
InChI	1/C18H19N5O2S/c1-12-3-2-8-19-16(12)21-18-22-17(23-26-18)15-5-4-14(11-20-15)25-13-6-9-24-10-7-13/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,19,21,22,23)/f/h21H
InChI_3D	1S/C18H19N5O2S/c1-12-3-2-8-19-16(12)21-18-22-17(23-26-18)15-5-4-14(11-20-15)25-13-6-9-24-10-7-13/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,19,21,22,23)
AuxInfo	1/1/N:18,1,2,3,4,13,14,5,15,16,6,7,17,8,9,10,11,12,20,19,23,21,22,24,25,26/E:(6,7)(9,10)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3d6;s4;d7;s9;;;;s13;s14;s13s14;s7;s6d9;d5s10;s11d12;d11;s10s12;s15s16;s8s17;s12s22;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;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;3.2354,10.086,0;4.8993,9.5944,0;3.5202,11.05,0;5.1841,10.5585,0;3.9264,9.3631,0;1.7328,-.0038,0;2.4283,6.2618,0;0,2.0104,0;2.5504,3.583,0;1.2426,4.5423,0;1.735,2.0001,0;4.496,11.2911,0;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;2.9391,9.6833,0;2.7876,10.3083,0;5.3961,9.5377,0;4.9292,9.0953,0;3.0233,11.1053,0;3.4874,11.5489,0;5.4828,10.9594,0;5.6313,10.3348,0;3.5099,9.0864,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;2.1673,1.7489,0;
Duplicates	CHEMBL5191697
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191697.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191697.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191697.sdf