CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198057 (2540964)

Formula C₂₁H₂₁F₃N₆O₂S

MW 478.5

InChIKey MHUPLVOKXDBJAM-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

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 3.85

logP 4.9905

PSA 121.37

MR 118.301

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.23099

PM7_Total_Energy_ev -6142.32837

PM7_Electronic_Energy_ev -49419.72605

PM7_Dipole_Debye 7.22235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.506

PM7_LUMO_Energy_ev -0.894

PM7_COSMO_Area_square_ang 454

PM7_COSMO_Volue_cubic_ang 531.61

PM7_Electron_Affinity_ev 0.894

PM7_Ionization_Energy_ev 8.506

PM7_Energy_Gap_ev 7.612

PM7_Global_Hardness_ev 3.806

PM7_Global_Softness_ev 0.2627430373095113

PM7_Chemical_Potential_ev -4.7

PM7_Electronigativity_ev 4.7

PM7_Back_Donation_Energy_ev -0.9515

PM7_Electrophilicity_ev 2.901996847083552

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

SMILES c1cc(c(nc1)Nc2nc(ns2)c3cc(c(cn3)OC(C)C)C(F)(F)F)N(C(=O)C4CC4)C

Canonical_SMILES CC(Oc1cnc(cc1C(F)(F)F)c1nsc(n1)Nc1ncccc1N(C(=O)C1CC1)C)C

InChI 1/C21H21F3N6O2S/c1-11(2)32-16-10-26-14(9-13(16)21(22,23)24)17-27-20(33-29-17)28-18-15(5-4-8-25-18)30(3)19(31)12-6-7-12/h4-5,8-12H,6-7H2,1-3H3,(H,25,27,28,29)/f/h28H

InChI_3D 1S/C21H21F3N6O2S/c1-11(2)32-16-10-26-14(9-13(16)21(22,23)24)17-27-20(33-29-17)28-18-15(5-4-8-25-18)30(3)19(31)12-6-7-12/h4-5,8-12H,6-7H2,1-3H3,(H,25,27,28,29)

AuxInfo 1/1/N:17,18,19,1,2,14,15,4,3,5,20,16,6,9,7,8,11,10,13,12,21,30,31,32,23,22,24,26,25,27,28,29,33/E:(1,2)(6,7)(22,23,24)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s2;d5s6;s3;d7;s9;;;;s14;s13s14s15;;;;s17s18;s6;s5d9;d4s10;s11d12;d11;s10s12;s7s13s19;d13;s8s20;s21;s21;s21;s12s25;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s26;/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;2.3803,-1.3797,0;2.9023,-2.8222,0;3.8874,-2.6503,0;3.2456,-1.881,0;7.0323,8.1712,0;6.1424,9.2704,0;3.2485,.119,0;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;2.3818,-.3797,0;1.5136,-1.8784,0;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;2.9015,-3.3222,0;2.41,-2.7348,0;4.321,-2.4014,0;4.0574,-3.1205,0;3.5678,-1.4986,0;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;3.4979,-.3143,0;2.9992,.5524,0;3.6819,.3684,0;5.9854,7.7786,0;2.1673,1.7489,0;

Duplicates CHEMBL5198057

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198057.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198057.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198057.sdf

Formula	C₂₁H₂₁F₃N₆O₂S
MW	478.5
InChIKey	MHUPLVOKXDBJAM-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
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	3.85
logP	4.9905
PSA	121.37
MR	118.301
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.23099
PM7_Total_Energy_ev	-6142.32837
PM7_Electronic_Energy_ev	-49419.72605
PM7_Dipole_Debye	7.22235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.506
PM7_LUMO_Energy_ev	-0.894
PM7_COSMO_Area_square_ang	454
PM7_COSMO_Volue_cubic_ang	531.61
PM7_Electron_Affinity_ev	0.894
PM7_Ionization_Energy_ev	8.506
PM7_Energy_Gap_ev	7.612
PM7_Global_Hardness_ev	3.806
PM7_Global_Softness_ev	0.2627430373095113
PM7_Chemical_Potential_ev	-4.7
PM7_Electronigativity_ev	4.7
PM7_Back_Donation_Energy_ev	-0.9515
PM7_Electrophilicity_ev	2.901996847083552
OPENEYE_Name	~{N}-[2-[[3-[5-isopropoxy-4-(trifluoromethyl)-2-pyridyl]-1,2,4-thiadiazol-5-yl]amino]-3-pyridyl]-~{N}-methyl-cyclopropanecarboxamide
SMILES	c1cc(c(nc1)Nc2nc(ns2)c3cc(c(cn3)OC(C)C)C(F)(F)F)N(C(=O)C4CC4)C
Canonical_SMILES	CC(Oc1cnc(cc1C(F)(F)F)c1nsc(n1)Nc1ncccc1N(C(=O)C1CC1)C)C
InChI	1/C21H21F3N6O2S/c1-11(2)32-16-10-26-14(9-13(16)21(22,23)24)17-27-20(33-29-17)28-18-15(5-4-8-25-18)30(3)19(31)12-6-7-12/h4-5,8-12H,6-7H2,1-3H3,(H,25,27,28,29)/f/h28H
InChI_3D	1S/C21H21F3N6O2S/c1-11(2)32-16-10-26-14(9-13(16)21(22,23)24)17-27-20(33-29-17)28-18-15(5-4-8-25-18)30(3)19(31)12-6-7-12/h4-5,8-12H,6-7H2,1-3H3,(H,25,27,28,29)
AuxInfo	1/1/N:17,18,19,1,2,14,15,4,3,5,20,16,6,9,7,8,11,10,13,12,21,30,31,32,23,22,24,26,25,27,28,29,33/E:(1,2)(6,7)(22,23,24)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s2;d5s6;s3;d7;s9;;;;s14;s13s14s15;;;;s17s18;s6;s5d9;d4s10;s11d12;d11;s10s12;s7s13s19;d13;s8s20;s21;s21;s21;s12s25;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s26;/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;2.3803,-1.3797,0;2.9023,-2.8222,0;3.8874,-2.6503,0;3.2456,-1.881,0;7.0323,8.1712,0;6.1424,9.2704,0;3.2485,.119,0;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;2.3818,-.3797,0;1.5136,-1.8784,0;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;2.9015,-3.3222,0;2.41,-2.7348,0;4.321,-2.4014,0;4.0574,-3.1205,0;3.5678,-1.4986,0;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;3.4979,-.3143,0;2.9992,.5524,0;3.6819,.3684,0;5.9854,7.7786,0;2.1673,1.7489,0;
Duplicates	CHEMBL5198057
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198057.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198057.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198057.sdf