CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196506_p0 (2539303)

Formula C₁₈H₂₀N₆OS

MW 368.46

InChIKey KMASFZHPXXRCPF-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

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 2.59

logP 3.2226

PSA 104.3

MR 105.703

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.5522

PM7_Total_Energy_ev -4067.66506

PM7_Electronic_Energy_ev -31371.74319

PM7_Dipole_Debye 5.6974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.63

PM7_LUMO_Energy_ev -0.929

PM7_COSMO_Area_square_ang 387.59

PM7_COSMO_Volue_cubic_ang 428.12

PM7_Electron_Affinity_ev 0.929

PM7_Ionization_Energy_ev 8.63

PM7_Energy_Gap_ev 7.701

PM7_Global_Hardness_ev 3.8505

PM7_Global_Softness_ev 0.2597065316192702

PM7_Chemical_Potential_ev -4.7795

PM7_Electronigativity_ev 4.7795

PM7_Back_Donation_Energy_ev -0.962625

PM7_Electrophilicity_ev 2.9663186923776133

OPENEYE_Name ~{N}-[5-[(1-methyl-4-piperidyl)oxy]-2-pyridyl]-3-(2-pyridyl)-1,2,4-thiadiazol-5-amine

SMILES c1ccnc(c1)c2nc(sn2)Nc3ccc(cn3)OC4CCN(CC4)C

Canonical_SMILES CN1CCC(CC1)Oc1ccc(nc1)Nc1snc(n1)c1ccccn1

InChI 1/C18H20N6OS/c1-24-10-7-13(8-11-24)25-14-5-6-16(20-12-14)21-18-22-17(23-26-18)15-4-2-3-9-19-15/h2-6,9,12-13H,7-8,10-11H2,1H3,(H,20,21,22,23)/f/h21H

InChI_3D 1S/C18H20N6OS/c1-24-10-7-13(8-11-24)25-14-5-6-16(20-12-14)21-18-22-17(23-26-18)15-4-2-3-9-19-15/h2-6,9,12-13H,7-8,10-11H2,1H3,(H,20,21,22,23)

AuxInfo 1/1/N:18,1,2,4,3,5,13,14,6,15,16,7,17,8,9,10,11,12,19,20,24,21,22,23,25,26/E:(7,8)(10,11)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3d7;d4;s5;s9;;;;s13;s14;s13s14;;d6s9;s7d10;s11d12;d11;s15s16s18;s10s12;s8s17;s12s22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s24;/rC:;-.8675,.4975,0;5.088,4.7537,0;.8675,.4975,0;4.4966,3.9473,0;-.8675,1.5027,0;6.4901,3.7314,0;6.0827,4.6504,0;.8675,1.5027,0;4.9039,3.0283,0;1.735,2.0001,0;3.3184,2.3311,0;5.5667,7.0897,0;7.2349,6.6128,0;5.843,8.0562,0;7.5112,7.5793,0;6.2641,6.3729,0;7.0915,9.2674,0;0,2.0104,0;5.9028,2.9157,0;2.6482,1.589,0;1.8414,2.996,0;6.8167,8.3059,0;4.3125,2.222,0;6.6706,5.4593,0;2.8248,3.2012,0;0,-.5,0;-1.3001,.2469,0;4.8854,5.2108,0;1.3001,.2469,0;3.9995,4.0011,0;-1.3012,1.7514,0;6.9874,3.6798,0;5.2739,6.6844,0;5.1169,7.3081,0;7.7321,6.5605,0;7.2692,6.114,0;5.3456,8.1071,0;5.8058,8.5548,0;7.8063,7.9829,0;7.9603,7.3596,0;5.85,6.0926,0;6.6108,9.4048,0;7.5723,9.1299,0;7.229,9.7481,0;4.5137,1.7643,0;

Duplicates CHEMBL5196506_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196506_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196506_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196506_p0.sdf

Formula	C₁₈H₂₀N₆OS
MW	368.46
InChIKey	KMASFZHPXXRCPF-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
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	2.59
logP	3.2226
PSA	104.3
MR	105.703
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.5522
PM7_Total_Energy_ev	-4067.66506
PM7_Electronic_Energy_ev	-31371.74319
PM7_Dipole_Debye	5.6974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.63
PM7_LUMO_Energy_ev	-0.929
PM7_COSMO_Area_square_ang	387.59
PM7_COSMO_Volue_cubic_ang	428.12
PM7_Electron_Affinity_ev	0.929
PM7_Ionization_Energy_ev	8.63
PM7_Energy_Gap_ev	7.701
PM7_Global_Hardness_ev	3.8505
PM7_Global_Softness_ev	0.2597065316192702
PM7_Chemical_Potential_ev	-4.7795
PM7_Electronigativity_ev	4.7795
PM7_Back_Donation_Energy_ev	-0.962625
PM7_Electrophilicity_ev	2.9663186923776133
OPENEYE_Name	~{N}-[5-[(1-methyl-4-piperidyl)oxy]-2-pyridyl]-3-(2-pyridyl)-1,2,4-thiadiazol-5-amine
SMILES	c1ccnc(c1)c2nc(sn2)Nc3ccc(cn3)OC4CCN(CC4)C
Canonical_SMILES	CN1CCC(CC1)Oc1ccc(nc1)Nc1snc(n1)c1ccccn1
InChI	1/C18H20N6OS/c1-24-10-7-13(8-11-24)25-14-5-6-16(20-12-14)21-18-22-17(23-26-18)15-4-2-3-9-19-15/h2-6,9,12-13H,7-8,10-11H2,1H3,(H,20,21,22,23)/f/h21H
InChI_3D	1S/C18H20N6OS/c1-24-10-7-13(8-11-24)25-14-5-6-16(20-12-14)21-18-22-17(23-26-18)15-4-2-3-9-19-15/h2-6,9,12-13H,7-8,10-11H2,1H3,(H,20,21,22,23)
AuxInfo	1/1/N:18,1,2,4,3,5,13,14,6,15,16,7,17,8,9,10,11,12,19,20,24,21,22,23,25,26/E:(7,8)(10,11)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3d7;d4;s5;s9;;;;s13;s14;s13s14;;d6s9;s7d10;s11d12;d11;s15s16s18;s10s12;s8s17;s12s22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s24;/rC:;-.8675,.4975,0;5.088,4.7537,0;.8675,.4975,0;4.4966,3.9473,0;-.8675,1.5027,0;6.4901,3.7314,0;6.0827,4.6504,0;.8675,1.5027,0;4.9039,3.0283,0;1.735,2.0001,0;3.3184,2.3311,0;5.5667,7.0897,0;7.2349,6.6128,0;5.843,8.0562,0;7.5112,7.5793,0;6.2641,6.3729,0;7.0915,9.2674,0;0,2.0104,0;5.9028,2.9157,0;2.6482,1.589,0;1.8414,2.996,0;6.8167,8.3059,0;4.3125,2.222,0;6.6706,5.4593,0;2.8248,3.2012,0;0,-.5,0;-1.3001,.2469,0;4.8854,5.2108,0;1.3001,.2469,0;3.9995,4.0011,0;-1.3012,1.7514,0;6.9874,3.6798,0;5.2739,6.6844,0;5.1169,7.3081,0;7.7321,6.5605,0;7.2692,6.114,0;5.3456,8.1071,0;5.8058,8.5548,0;7.8063,7.9829,0;7.9603,7.3596,0;5.85,6.0926,0;6.6108,9.4048,0;7.5723,9.1299,0;7.229,9.7481,0;4.5137,1.7643,0;
Duplicates	CHEMBL5196506_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196506_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196506_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196506_p0.sdf