CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186076 (2527902)

Formula C₁₈H₁₉F₃N₆OS

MW 424.45

InChIKey JSYGWUTXFFRWPQ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 1

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 3.99

logP 4.6837

PSA 104.3

MR 105.794

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.07629

PM7_Total_Energy_ev -5452.3485

PM7_Electronic_Energy_ev -41221.02321

PM7_Dipole_Debye 12.18766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.823

PM7_LUMO_Energy_ev -1.292

PM7_COSMO_Area_square_ang 406.38

PM7_COSMO_Volue_cubic_ang 477.96

PM7_Electron_Affinity_ev 1.292

PM7_Ionization_Energy_ev 8.823

PM7_Energy_Gap_ev 7.531

PM7_Global_Hardness_ev 3.7655

PM7_Global_Softness_ev 0.2655689815429558

PM7_Chemical_Potential_ev -5.0575

PM7_Electronigativity_ev 5.0575

PM7_Back_Donation_Energy_ev -0.941375

PM7_Electrophilicity_ev 3.3964023702031603

OPENEYE_Name ~{N}2-[3-[4-isopropoxy-5-(trifluoromethyl)-2-pyridyl]-1,2,4-thiadiazol-5-yl]-~{N}3,~{N}3-dimethyl-pyridine-2,3-diamine

SMILES c1cc(c(nc1)Nc2nc(ns2)c3cc(c(cn3)C(F)(F)F)OC(C)C)N(C)C

Canonical_SMILES CC(Oc1cc(ncc1C(F)(F)F)c1nsc(n1)Nc1ncccc1N(C)C)C

InChI 1/C18H19F3N6OS/c1-10(2)28-14-8-12(23-9-11(14)18(19,20)21)15-24-17(29-26-15)25-16-13(27(3)4)6-5-7-22-16/h5-10H,1-4H3,(H,22,24,25,26)/f/h25H

InChI_3D 1S/C18H19F3N6OS/c1-10(2)28-14-8-12(23-9-11(14)18(19,20)21)15-24-17(29-26-15)25-16-13(27(3)4)6-5-7-22-16/h5-10H,1-4H3,(H,22,24,25,26)

AuxInfo 1/1/N:13,14,15,16,1,2,4,3,5,17,6,9,7,8,11,10,12,18,26,27,28,20,19,21,23,22,24,25,29/E:(1,2)(3,4)(19,20,21)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCNNNNNNOFFFSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d5;s2;d3s6;s3;d7;s9;;;;;;s13s14;s6;s5d9;d4s10;s11d12;d11;s10s12;s7s15s16;s8s17;s18;s18;s18;s12s22;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s23;/rC:-.8675,.4975,0;;3.0789,6.6349,0;-.8675,1.5027,0;5.0724,6.4191,0;4.665,7.338,0;.8675,.4975,0;3.6703,7.4413,0;3.4862,5.716,0;.8675,1.5027,0;2.8948,4.9096,0;2.3886,3.3732,0;1.2764,8.5678,0;2.3769,9.456,0;1.7313,-1.0038,0;2.5995,.495,0;2.2707,8.4616,0;5.2529,8.147,0;4.4851,5.6034,0;0,2.0104,0;3.201,3.9561,0;1.8932,4.9154,0;2.3856,2.3732,0;1.7328,-.0038,0;3.2651,8.3555,0;6.0618,7.559,0;4.444,8.7349,0;5.8409,8.9559,0;1.5792,3.9612,0;-1.3001,.2469,0;0,-.5,0;2.5818,6.6887,0;-1.3012,1.7514,0;5.5697,6.3675,0;1.2233,8.0706,0;1.3294,9.0649,0;.7792,8.6208,0;1.8797,9.509,0;2.4299,9.9532,0;2.874,9.4029,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;2.8489,.0616,0;2.3502,.9284,0;3.0329,.7444,0;2.2176,7.9645,0;2.8179,2.1219,0;

Duplicates CHEMBL5186076

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186076.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186076.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186076.sdf

Formula	C₁₈H₁₉F₃N₆OS
MW	424.45
InChIKey	JSYGWUTXFFRWPQ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	1
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	3.99
logP	4.6837
PSA	104.3
MR	105.794
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.07629
PM7_Total_Energy_ev	-5452.3485
PM7_Electronic_Energy_ev	-41221.02321
PM7_Dipole_Debye	12.18766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.823
PM7_LUMO_Energy_ev	-1.292
PM7_COSMO_Area_square_ang	406.38
PM7_COSMO_Volue_cubic_ang	477.96
PM7_Electron_Affinity_ev	1.292
PM7_Ionization_Energy_ev	8.823
PM7_Energy_Gap_ev	7.531
PM7_Global_Hardness_ev	3.7655
PM7_Global_Softness_ev	0.2655689815429558
PM7_Chemical_Potential_ev	-5.0575
PM7_Electronigativity_ev	5.0575
PM7_Back_Donation_Energy_ev	-0.941375
PM7_Electrophilicity_ev	3.3964023702031603
OPENEYE_Name	~{N}2-[3-[4-isopropoxy-5-(trifluoromethyl)-2-pyridyl]-1,2,4-thiadiazol-5-yl]-~{N}3,~{N}3-dimethyl-pyridine-2,3-diamine
SMILES	c1cc(c(nc1)Nc2nc(ns2)c3cc(c(cn3)C(F)(F)F)OC(C)C)N(C)C
Canonical_SMILES	CC(Oc1cc(ncc1C(F)(F)F)c1nsc(n1)Nc1ncccc1N(C)C)C
InChI	1/C18H19F3N6OS/c1-10(2)28-14-8-12(23-9-11(14)18(19,20)21)15-24-17(29-26-15)25-16-13(27(3)4)6-5-7-22-16/h5-10H,1-4H3,(H,22,24,25,26)/f/h25H
InChI_3D	1S/C18H19F3N6OS/c1-10(2)28-14-8-12(23-9-11(14)18(19,20)21)15-24-17(29-26-15)25-16-13(27(3)4)6-5-7-22-16/h5-10H,1-4H3,(H,22,24,25,26)
AuxInfo	1/1/N:13,14,15,16,1,2,4,3,5,17,6,9,7,8,11,10,12,18,26,27,28,20,19,21,23,22,24,25,29/E:(1,2)(3,4)(19,20,21)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCNNNNNNOFFFSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d5;s2;d3s6;s3;d7;s9;;;;;;s13s14;s6;s5d9;d4s10;s11d12;d11;s10s12;s7s15s16;s8s17;s18;s18;s18;s12s22;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s23;/rC:-.8675,.4975,0;;3.0789,6.6349,0;-.8675,1.5027,0;5.0724,6.4191,0;4.665,7.338,0;.8675,.4975,0;3.6703,7.4413,0;3.4862,5.716,0;.8675,1.5027,0;2.8948,4.9096,0;2.3886,3.3732,0;1.2764,8.5678,0;2.3769,9.456,0;1.7313,-1.0038,0;2.5995,.495,0;2.2707,8.4616,0;5.2529,8.147,0;4.4851,5.6034,0;0,2.0104,0;3.201,3.9561,0;1.8932,4.9154,0;2.3856,2.3732,0;1.7328,-.0038,0;3.2651,8.3555,0;6.0618,7.559,0;4.444,8.7349,0;5.8409,8.9559,0;1.5792,3.9612,0;-1.3001,.2469,0;0,-.5,0;2.5818,6.6887,0;-1.3012,1.7514,0;5.5697,6.3675,0;1.2233,8.0706,0;1.3294,9.0649,0;.7792,8.6208,0;1.8797,9.509,0;2.4299,9.9532,0;2.874,9.4029,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;2.8489,.0616,0;2.3502,.9284,0;3.0329,.7444,0;2.2176,7.9645,0;2.8179,2.1219,0;
Duplicates	CHEMBL5186076
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186076.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186076.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186076.sdf