CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199434 (2542395)

Formula C₁₉H₁₉F₃N₆O₂S

MW 452.46

InChIKey VIVLVLLDYBUMGD-LNNLXFCONA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 4.3195

PSA 121.37

MR 109.484

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.89911

PM7_Total_Energy_ev -5870.72448

PM7_Electronic_Energy_ev -44024.92126

PM7_Dipole_Debye 4.73091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev -1.427

PM7_COSMO_Area_square_ang 441.27

PM7_COSMO_Volue_cubic_ang 493.81

PM7_Electron_Affinity_ev 1.427

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 7.376

PM7_Global_Hardness_ev 3.688

PM7_Global_Softness_ev 0.27114967462039047

PM7_Chemical_Potential_ev -5.115

PM7_Electronigativity_ev 5.115

PM7_Back_Donation_Energy_ev -0.922

PM7_Electrophilicity_ev 3.5470749728850324

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

SMILES c1cc(ncc1OC(C)C)c2nc(sn2)Nc3c(cc(cn3)C(F)(F)F)C(=O)N(C)C

Canonical_SMILES CC(Oc1ccc(nc1)c1nsc(n1)Nc1ncc(cc1C(=O)N(C)C)C(F)(F)F)C

InChI 1/C19H19F3N6O2S/c1-10(2)30-12-5-6-14(23-9-12)16-26-18(31-27-16)25-15-13(17(29)28(3)4)7-11(8-24-15)19(20,21)22/h5-10H,1-4H3,(H,24,25,26,27)/f/h25H

InChI_3D 1S/C19H19F3N6O2S/c1-10(2)30-12-5-6-14(23-9-12)16-26-18(31-27-16)25-15-13(17(29)28(3)4)7-11(8-24-15)19(20,21)22/h5-10H,1-4H3,(H,24,25,26,27)

AuxInfo 1/1/N:14,15,16,17,1,2,3,4,5,18,7,8,6,9,10,11,13,12,19,28,29,30,20,21,24,22,23,25,26,27,31/E:(1,2)(3,4)(20,21,22)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFSHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s3d4;s1d5;s2;s6;s9;;s6;;;;;s14s15;s7;s5d9;s4d10;s11d12;d11;s10s12;s13s16s17;d13;s8s18;s19;s19;s19;s12s23;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s24;/rC:;-.8675,.4975,0;-3.1184,7.0219,0;-1.7103,6.0079,0;.8675,1.5027,0;-3.705,6.212,0;-2.1231,6.9245,0;.8675,.4975,0;-.8675,1.5027,0;-3.2923,5.2955,0;-2.3856,2.3732,0;-3.471,3.5727,0;-5.446,6.39,0;2.7313,-1.0052,0;1.7299,-2.0038,0;-6.8501,7.4041,0;-5.2698,8.1131,0;1.7313,-1.0038,0;-1.5399,7.7369,0;0,2.0104,0;-2.2928,5.1888,0;-2.492,3.3691,0;-3.2989,1.962,0;-3.879,4.4857,0;-5.8553,7.3024,0;-6.0315,5.5793,0;1.7328,-.0038,0;-.7276,7.1537,0;-2.3523,8.32,0;-.9568,8.5492,0;-3.9727,2.7072,0;0,-.5,0;-1.3001,.2469,0;-3.3237,7.4778,0;-1.2127,5.9593,0;1.3012,1.7514,0;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;-6.901,6.9067,0;-6.7993,7.9015,0;-7.3475,7.455,0;-5.6751,8.4058,0;-4.8645,7.8203,0;-4.9771,8.5184,0;1.2313,-1.003,0;-4.3763,4.5373,0;

Duplicates CHEMBL5199434

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199434.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199434.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199434.sdf

Formula	C₁₉H₁₉F₃N₆O₂S
MW	452.46
InChIKey	VIVLVLLDYBUMGD-LNNLXFCONA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	4.3195
PSA	121.37
MR	109.484
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.89911
PM7_Total_Energy_ev	-5870.72448
PM7_Electronic_Energy_ev	-44024.92126
PM7_Dipole_Debye	4.73091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	-1.427
PM7_COSMO_Area_square_ang	441.27
PM7_COSMO_Volue_cubic_ang	493.81
PM7_Electron_Affinity_ev	1.427
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	7.376
PM7_Global_Hardness_ev	3.688
PM7_Global_Softness_ev	0.27114967462039047
PM7_Chemical_Potential_ev	-5.115
PM7_Electronigativity_ev	5.115
PM7_Back_Donation_Energy_ev	-0.922
PM7_Electrophilicity_ev	3.5470749728850324
OPENEYE_Name	2-[[3-(5-isopropoxy-2-pyridyl)-1,2,4-thiadiazol-5-yl]amino]-~{N},~{N}-dimethyl-5-(trifluoromethyl)pyridine-3-carboxamide
SMILES	c1cc(ncc1OC(C)C)c2nc(sn2)Nc3c(cc(cn3)C(F)(F)F)C(=O)N(C)C
Canonical_SMILES	CC(Oc1ccc(nc1)c1nsc(n1)Nc1ncc(cc1C(=O)N(C)C)C(F)(F)F)C
InChI	1/C19H19F3N6O2S/c1-10(2)30-12-5-6-14(23-9-12)16-26-18(31-27-16)25-15-13(17(29)28(3)4)7-11(8-24-15)19(20,21)22/h5-10H,1-4H3,(H,24,25,26,27)/f/h25H
InChI_3D	1S/C19H19F3N6O2S/c1-10(2)30-12-5-6-14(23-9-12)16-26-18(31-27-16)25-15-13(17(29)28(3)4)7-11(8-24-15)19(20,21)22/h5-10H,1-4H3,(H,24,25,26,27)
AuxInfo	1/1/N:14,15,16,17,1,2,3,4,5,18,7,8,6,9,10,11,13,12,19,28,29,30,20,21,24,22,23,25,26,27,31/E:(1,2)(3,4)(20,21,22)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFSHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s3d4;s1d5;s2;s6;s9;;s6;;;;;s14s15;s7;s5d9;s4d10;s11d12;d11;s10s12;s13s16s17;d13;s8s18;s19;s19;s19;s12s23;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s24;/rC:;-.8675,.4975,0;-3.1184,7.0219,0;-1.7103,6.0079,0;.8675,1.5027,0;-3.705,6.212,0;-2.1231,6.9245,0;.8675,.4975,0;-.8675,1.5027,0;-3.2923,5.2955,0;-2.3856,2.3732,0;-3.471,3.5727,0;-5.446,6.39,0;2.7313,-1.0052,0;1.7299,-2.0038,0;-6.8501,7.4041,0;-5.2698,8.1131,0;1.7313,-1.0038,0;-1.5399,7.7369,0;0,2.0104,0;-2.2928,5.1888,0;-2.492,3.3691,0;-3.2989,1.962,0;-3.879,4.4857,0;-5.8553,7.3024,0;-6.0315,5.5793,0;1.7328,-.0038,0;-.7276,7.1537,0;-2.3523,8.32,0;-.9568,8.5492,0;-3.9727,2.7072,0;0,-.5,0;-1.3001,.2469,0;-3.3237,7.4778,0;-1.2127,5.9593,0;1.3012,1.7514,0;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;-6.901,6.9067,0;-6.7993,7.9015,0;-7.3475,7.455,0;-5.6751,8.4058,0;-4.8645,7.8203,0;-4.9771,8.5184,0;1.2313,-1.003,0;-4.3763,4.5373,0;
Duplicates	CHEMBL5199434
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199434.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199434.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199434.sdf