CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190908 (2533172)

Formula C₁₉H₁₉F₃N₆O₂S

MW 452.46

InChIKey VSDSLULNQNOGRF-HXTKINSTNA-N

Entry_Date 2023-09-01

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 3.45

logP 4.6004

PSA 121.37

MR 110.801

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.7861

PM7_Total_Energy_ev -5870.75666

PM7_Electronic_Energy_ev -45068.80727

PM7_Dipole_Debye 2.04775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev -1.245

PM7_COSMO_Area_square_ang 430.22

PM7_COSMO_Volue_cubic_ang 492.03

PM7_Electron_Affinity_ev 1.245

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 7.7

PM7_Global_Hardness_ev 3.85

PM7_Global_Softness_ev 0.2597402597402597

PM7_Chemical_Potential_ev -5.095

PM7_Electronigativity_ev 5.095

PM7_Back_Donation_Energy_ev -0.9625

PM7_Electrophilicity_ev 3.371301948051948

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

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

Canonical_SMILES CC(Oc1cnc(cc1C(F)(F)F)c1nsc(n1)Nc1ncccc1N(C(=O)C)C)C

InChI 1/C19H19F3N6O2S/c1-10(2)30-15-9-24-13(8-12(15)19(20,21)22)16-25-18(31-27-16)26-17-14(6-5-7-23-17)28(4)11(3)29/h5-10H,1-4H3,(H,23,25,26,27)/f/h26H

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

AuxInfo 1/1/N:15,16,14,17,1,2,4,3,5,18,13,6,9,7,8,11,10,12,19,28,29,30,21,20,22,24,23,25,26,27,31/E:(1,2)(20,21,22)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s2;d5s6;s3;d7;s9;;;s13;;;;s15s16;s6;s5d9;d4s10;s11d12;d11;s10s12;s7s13s17;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;;2.4282,6.2618,0;-.8675,1.5027,0;4.4218,6.046,0;3.0197,7.0682,0;.8675,.4975,0;4.0144,6.965,0;2.8356,5.3429,0;.8675,1.5027,0;2.2441,4.5366,0;1.7379,3.0001,0;2.5995,.495,0;3.4648,-.0063,0;7.0323,8.1712,0;6.1424,9.2704,0;1.7313,-1.0038,0;6.0378,8.2759,0;2.6144,7.9824,0;3.8344,5.2303,0;0,2.0104,0;2.5504,3.583,0;1.2426,4.5423,0;1.735,2.0001,0;1.7328,-.0038,0;2.601,1.495,0;5.0432,8.3806,0;3.5286,8.3877,0;1.7002,7.5772,0;2.2092,8.8966,0;.9286,3.5881,0;-1.3001,.2469,0;0,-.5,0;1.9311,6.3156,0;-1.3012,1.7514,0;4.9191,5.9944,0;3.7155,.4264,0;3.2142,-.4389,0;3.8975,-.2569,0;6.9799,7.6739,0;7.0846,8.6684,0;7.5295,8.1188,0;6.6397,9.218,0;5.6452,9.3227,0;6.1948,9.7676,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;5.9854,7.7786,0;2.1673,1.7489,0;

Duplicates CHEMBL5190908

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190908.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190908.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190908.sdf

Formula	C₁₉H₁₉F₃N₆O₂S
MW	452.46
InChIKey	VSDSLULNQNOGRF-HXTKINSTNA-N
Entry_Date	2023-09-01
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	3.45
logP	4.6004
PSA	121.37
MR	110.801
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.7861
PM7_Total_Energy_ev	-5870.75666
PM7_Electronic_Energy_ev	-45068.80727
PM7_Dipole_Debye	2.04775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	-1.245
PM7_COSMO_Area_square_ang	430.22
PM7_COSMO_Volue_cubic_ang	492.03
PM7_Electron_Affinity_ev	1.245
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	7.7
PM7_Global_Hardness_ev	3.85
PM7_Global_Softness_ev	0.2597402597402597
PM7_Chemical_Potential_ev	-5.095
PM7_Electronigativity_ev	5.095
PM7_Back_Donation_Energy_ev	-0.9625
PM7_Electrophilicity_ev	3.371301948051948
OPENEYE_Name	~{N}-[2-[[3-[5-isopropoxy-4-(trifluoromethyl)-2-pyridyl]-1,2,4-thiadiazol-5-yl]amino]-3-pyridyl]-~{N}-methyl-acetamide
SMILES	c1cc(c(nc1)Nc2nc(ns2)c3cc(c(cn3)OC(C)C)C(F)(F)F)N(C(=O)C)C
Canonical_SMILES	CC(Oc1cnc(cc1C(F)(F)F)c1nsc(n1)Nc1ncccc1N(C(=O)C)C)C
InChI	1/C19H19F3N6O2S/c1-10(2)30-15-9-24-13(8-12(15)19(20,21)22)16-25-18(31-27-16)26-17-14(6-5-7-23-17)28(4)11(3)29/h5-10H,1-4H3,(H,23,25,26,27)/f/h26H
InChI_3D	1S/C19H19F3N6O2S/c1-10(2)30-15-9-24-13(8-12(15)19(20,21)22)16-25-18(31-27-16)26-17-14(6-5-7-23-17)28(4)11(3)29/h5-10H,1-4H3,(H,23,25,26,27)
AuxInfo	1/1/N:15,16,14,17,1,2,4,3,5,18,13,6,9,7,8,11,10,12,19,28,29,30,21,20,22,24,23,25,26,27,31/E:(1,2)(20,21,22)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s2;d5s6;s3;d7;s9;;;s13;;;;s15s16;s6;s5d9;d4s10;s11d12;d11;s10s12;s7s13s17;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;;2.4282,6.2618,0;-.8675,1.5027,0;4.4218,6.046,0;3.0197,7.0682,0;.8675,.4975,0;4.0144,6.965,0;2.8356,5.3429,0;.8675,1.5027,0;2.2441,4.5366,0;1.7379,3.0001,0;2.5995,.495,0;3.4648,-.0063,0;7.0323,8.1712,0;6.1424,9.2704,0;1.7313,-1.0038,0;6.0378,8.2759,0;2.6144,7.9824,0;3.8344,5.2303,0;0,2.0104,0;2.5504,3.583,0;1.2426,4.5423,0;1.735,2.0001,0;1.7328,-.0038,0;2.601,1.495,0;5.0432,8.3806,0;3.5286,8.3877,0;1.7002,7.5772,0;2.2092,8.8966,0;.9286,3.5881,0;-1.3001,.2469,0;0,-.5,0;1.9311,6.3156,0;-1.3012,1.7514,0;4.9191,5.9944,0;3.7155,.4264,0;3.2142,-.4389,0;3.8975,-.2569,0;6.9799,7.6739,0;7.0846,8.6684,0;7.5295,8.1188,0;6.6397,9.218,0;5.6452,9.3227,0;6.1948,9.7676,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;5.9854,7.7786,0;2.1673,1.7489,0;
Duplicates	CHEMBL5190908
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190908.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190908.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190908.sdf