CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196506_p7 (2539304)

Formula C₁₈H₂₁N₆OS

MW 369.46

InChIKey KMASFZHPXXRCPF-ZJZWJMHYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 3.4368

PSA 105.5

MR 106.665

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 246.20036

PM7_Total_Energy_ev -4074.67289

PM7_Electronic_Energy_ev -31736.44398

PM7_Dipole_Debye 32.98629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.439

PM7_LUMO_Energy_ev -4.149

PM7_COSMO_Area_square_ang 390.36

PM7_COSMO_Volue_cubic_ang 432.55

PM7_Electron_Affinity_ev 4.149

PM7_Ionization_Energy_ev 10.439

PM7_Energy_Gap_ev 6.29

PM7_Global_Hardness_ev 3.145

PM7_Global_Softness_ev 0.3179650238473768

PM7_Chemical_Potential_ev -7.294

PM7_Electronigativity_ev 7.294

PM7_Back_Donation_Energy_ev -0.78625

PM7_Electrophilicity_ev 8.458256915739268

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

SMILES c1ccnc(c1)c2nc(sn2)Nc3ccc(cn3)OC4CC[NH+](CC4)C

Canonical_SMILES C[N@@H+]1CC[C@H](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)/p+1/fC18H21N6OS/h21,24H/q+1

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)/p+1

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:47nCCCCCCCCCCCCCCCCCCNNNNN+NOSHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;5.2618,7.7749,0;6.93,7.298,0;5.5381,8.7414,0;7.2062,8.2645,0;5.9591,7.0581,0;5.7955,10.5878,0;0,2.0104,0;5.9028,2.9157,0;2.6482,1.589,0;1.8414,2.996,0;6.5117,8.9911,0;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;4.969,7.3696,0;4.812,7.9933,0;7.4272,7.2457,0;6.9643,6.7992,0;5.0407,8.7923,0;5.5008,9.24,0;7.5014,8.6681,0;7.6554,8.0448,0;5.5451,6.7778,0;5.3393,10.3832,0;6.2517,10.7925,0;5.5909,11.044,0;4.5137,1.7643,0;6.9266,9.2702,0;

Duplicates CHEMBL5196506_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196506_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196506_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196506_p7.sdf

Formula	C₁₈H₂₁N₆OS
MW	369.46
InChIKey	KMASFZHPXXRCPF-ZJZWJMHYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	3.4368
PSA	105.5
MR	106.665
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	246.20036
PM7_Total_Energy_ev	-4074.67289
PM7_Electronic_Energy_ev	-31736.44398
PM7_Dipole_Debye	32.98629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.439
PM7_LUMO_Energy_ev	-4.149
PM7_COSMO_Area_square_ang	390.36
PM7_COSMO_Volue_cubic_ang	432.55
PM7_Electron_Affinity_ev	4.149
PM7_Ionization_Energy_ev	10.439
PM7_Energy_Gap_ev	6.29
PM7_Global_Hardness_ev	3.145
PM7_Global_Softness_ev	0.3179650238473768
PM7_Chemical_Potential_ev	-7.294
PM7_Electronigativity_ev	7.294
PM7_Back_Donation_Energy_ev	-0.78625
PM7_Electrophilicity_ev	8.458256915739268
OPENEYE_Name	~{N}-[5-(1-methylpiperidin-1-ium-4-yl)oxy-2-pyridyl]-3-(2-pyridyl)-1,2,4-thiadiazol-5-amine
SMILES	c1ccnc(c1)c2nc(sn2)Nc3ccc(cn3)OC4CC[NH+](CC4)C
Canonical_SMILES	C[N@@H+]1CC[C@H](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)/p+1/fC18H21N6OS/h21,24H/q+1
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)/p+1
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:47nCCCCCCCCCCCCCCCCCCNNNNN+NOSHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;5.2618,7.7749,0;6.93,7.298,0;5.5381,8.7414,0;7.2062,8.2645,0;5.9591,7.0581,0;5.7955,10.5878,0;0,2.0104,0;5.9028,2.9157,0;2.6482,1.589,0;1.8414,2.996,0;6.5117,8.9911,0;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;4.969,7.3696,0;4.812,7.9933,0;7.4272,7.2457,0;6.9643,6.7992,0;5.0407,8.7923,0;5.5008,9.24,0;7.5014,8.6681,0;7.6554,8.0448,0;5.5451,6.7778,0;5.3393,10.3832,0;6.2517,10.7925,0;5.5909,11.044,0;4.5137,1.7643,0;6.9266,9.2702,0;
Duplicates	CHEMBL5196506_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196506_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196506_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196506_p7.sdf