CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191129 (2533416)

Formula C₁₉H₂₀F₃N₅OS

MW 423.46

InChIKey BUMNKJWPZPLEQD-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.95

logP 5.7411

PSA 101.06

MR 106.167

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.69463

PM7_Total_Energy_ev -5403.0339

PM7_Electronic_Energy_ev -40266.361

PM7_Dipole_Debye 1.8282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev -1.24

PM7_COSMO_Area_square_ang 419.18

PM7_COSMO_Volue_cubic_ang 471.79

PM7_Electron_Affinity_ev 1.24

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 7.582

PM7_Global_Hardness_ev 3.791

PM7_Global_Softness_ev 0.2637826431020839

PM7_Chemical_Potential_ev -5.031

PM7_Electronigativity_ev 5.031

PM7_Back_Donation_Energy_ev -0.94775

PM7_Electrophilicity_ev 3.338296096016882

OPENEYE_Name 3-(5-isopropoxy-2-pyridyl)-~{N}-[5-isopropyl-4-(trifluoromethyl)-2-pyridyl]-1,2,4-thiadiazol-5-amine

SMILES c1cc(ncc1OC(C)C)c2nc(sn2)Nc3cc(c(cn3)C(C)C)C(F)(F)F

Canonical_SMILES CC(Oc1ccc(nc1)c1nsc(n1)Nc1ncc(c(c1)C(F)(F)F)C(C)C)C

InChI 1/C19H20F3N5OS/c1-10(2)13-9-24-16(7-14(13)19(20,21)22)25-18-26-17(27-29-18)15-6-5-12(8-23-15)28-11(3)4/h5-11H,1-4H3,(H,24,25,26,27)/f/h25H

InChI_3D 1S/C19H20F3N5OS/c1-10(2)13-9-24-16(7-14(13)19(20,21)22)25-18-26-17(27-29-18)15-6-5-12(8-23-15)28-11(3)4/h5-11H,1-4H3,(H,24,25,26,27)

AuxInfo 1/1/N:13,14,15,16,1,2,3,5,4,17,18,8,7,6,9,10,11,12,19,26,27,28,20,21,24,22,23,25,29/E:(1,2)(3,4)(20,21,22)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNOFFFSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s3;s9;;;;;;s7s13s14;s15s16;s6;s5d9;s4d10;s11d12;d11;s10s12;s8s18;s19;s19;s19;s12s23;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s24;/rC:;-.8675,.4975,0;-4.4966,3.9473,0;-6.4901,3.7314,0;.8675,1.5027,0;-5.088,4.7536,0;-6.0827,4.6504,0;.8675,.4975,0;-.8675,1.5027,0;-4.9039,3.0283,0;-1.735,2.0001,0;-3.3184,2.3311,0;-7.4796,4.8714,0;-7.2586,6.2682,0;2.7313,-1.0052,0;1.7299,-2.0038,0;-6.6706,5.4593,0;1.7313,-1.0038,0;-4.3788,6.3535,0;0,2.0104,0;-5.9028,2.9157,0;-2.6482,1.589,0;-1.8414,2.996,0;-4.3125,2.222,0;1.7328,-.0038,0;-5.293,6.7588,0;-3.4646,5.9482,0;-3.9736,7.2677,0;-2.8248,3.2012,0;0,-.5,0;-1.3001,.2469,0;-3.9995,4.0011,0;-6.9874,3.6798,0;1.3012,1.7514,0;-7.1856,4.4669,0;-7.7735,5.2759,0;-7.884,4.5774,0;-7.663,5.9743,0;-6.8541,6.5622,0;-7.5525,6.6727,0;2.7321,-.5052,0;2.7306,-1.5052,0;3.2313,-1.0059,0;2.2299,-2.0045,0;1.2299,-2.003,0;1.7292,-2.5038,0;-6.2662,5.7533,0;1.2313,-1.003,0;-4.5137,1.7643,0;

Duplicates CHEMBL5191129

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191129.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191129.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191129.sdf

Formula	C₁₉H₂₀F₃N₅OS
MW	423.46
InChIKey	BUMNKJWPZPLEQD-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.95
logP	5.7411
PSA	101.06
MR	106.167
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.69463
PM7_Total_Energy_ev	-5403.0339
PM7_Electronic_Energy_ev	-40266.361
PM7_Dipole_Debye	1.8282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	-1.24
PM7_COSMO_Area_square_ang	419.18
PM7_COSMO_Volue_cubic_ang	471.79
PM7_Electron_Affinity_ev	1.24
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	7.582
PM7_Global_Hardness_ev	3.791
PM7_Global_Softness_ev	0.2637826431020839
PM7_Chemical_Potential_ev	-5.031
PM7_Electronigativity_ev	5.031
PM7_Back_Donation_Energy_ev	-0.94775
PM7_Electrophilicity_ev	3.338296096016882
OPENEYE_Name	3-(5-isopropoxy-2-pyridyl)-~{N}-[5-isopropyl-4-(trifluoromethyl)-2-pyridyl]-1,2,4-thiadiazol-5-amine
SMILES	c1cc(ncc1OC(C)C)c2nc(sn2)Nc3cc(c(cn3)C(C)C)C(F)(F)F
Canonical_SMILES	CC(Oc1ccc(nc1)c1nsc(n1)Nc1ncc(c(c1)C(F)(F)F)C(C)C)C
InChI	1/C19H20F3N5OS/c1-10(2)13-9-24-16(7-14(13)19(20,21)22)25-18-26-17(27-29-18)15-6-5-12(8-23-15)28-11(3)4/h5-11H,1-4H3,(H,24,25,26,27)/f/h25H
InChI_3D	1S/C19H20F3N5OS/c1-10(2)13-9-24-16(7-14(13)19(20,21)22)25-18-26-17(27-29-18)15-6-5-12(8-23-15)28-11(3)4/h5-11H,1-4H3,(H,24,25,26,27)
AuxInfo	1/1/N:13,14,15,16,1,2,3,5,4,17,18,8,7,6,9,10,11,12,19,26,27,28,20,21,24,22,23,25,29/E:(1,2)(3,4)(20,21,22)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNOFFFSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s3;s9;;;;;;s7s13s14;s15s16;s6;s5d9;s4d10;s11d12;d11;s10s12;s8s18;s19;s19;s19;s12s23;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s24;/rC:;-.8675,.4975,0;-4.4966,3.9473,0;-6.4901,3.7314,0;.8675,1.5027,0;-5.088,4.7536,0;-6.0827,4.6504,0;.8675,.4975,0;-.8675,1.5027,0;-4.9039,3.0283,0;-1.735,2.0001,0;-3.3184,2.3311,0;-7.4796,4.8714,0;-7.2586,6.2682,0;2.7313,-1.0052,0;1.7299,-2.0038,0;-6.6706,5.4593,0;1.7313,-1.0038,0;-4.3788,6.3535,0;0,2.0104,0;-5.9028,2.9157,0;-2.6482,1.589,0;-1.8414,2.996,0;-4.3125,2.222,0;1.7328,-.0038,0;-5.293,6.7588,0;-3.4646,5.9482,0;-3.9736,7.2677,0;-2.8248,3.2012,0;0,-.5,0;-1.3001,.2469,0;-3.9995,4.0011,0;-6.9874,3.6798,0;1.3012,1.7514,0;-7.1856,4.4669,0;-7.7735,5.2759,0;-7.884,4.5774,0;-7.663,5.9743,0;-6.8541,6.5622,0;-7.5525,6.6727,0;2.7321,-.5052,0;2.7306,-1.5052,0;3.2313,-1.0059,0;2.2299,-2.0045,0;1.2299,-2.003,0;1.7292,-2.5038,0;-6.2662,5.7533,0;1.2313,-1.003,0;-4.5137,1.7643,0;
Duplicates	CHEMBL5191129
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191129.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191129.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191129.sdf