CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186272 (2528110)

Formula C₁₉H₁₈F₃N₅OS

MW 421.44

InChIKey LRZZWARHEJFPCI-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

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 4.58

logP 5.4951

PSA 101.06

MR 104.053

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.30454

PM7_Total_Energy_ev -5374.33638

PM7_Electronic_Energy_ev -42314.72837

PM7_Dipole_Debye 3.31345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.881

PM7_LUMO_Energy_ev -1.223

PM7_COSMO_Area_square_ang 384

PM7_COSMO_Volue_cubic_ang 469.91

PM7_Electron_Affinity_ev 1.223

PM7_Ionization_Energy_ev 8.881

PM7_Energy_Gap_ev 7.658

PM7_Global_Hardness_ev 3.829

PM7_Global_Softness_ev 0.26116479498563594

PM7_Chemical_Potential_ev -5.052

PM7_Electronigativity_ev 5.052

PM7_Back_Donation_Energy_ev -0.95725

PM7_Electrophilicity_ev 3.332815878819535

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

SMILES c1cc(c(nc1)c2nc(sn2)Nc3cc(c(cn3)C(C)C)C(F)(F)F)OC4CC4

Canonical_SMILES CC(c1cnc(cc1C(F)(F)F)Nc1snc(n1)c1ncccc1OC1CC1)C

InChI 1/C19H18F3N5OS/c1-10(2)12-9-24-15(8-13(12)19(20,21)22)25-18-26-17(27-29-18)16-14(4-3-7-23-16)28-11-5-6-11/h3-4,7-11H,5-6H2,1-2H3,(H,24,25,26,27)/f/h25H

InChI_3D 1S/C19H18F3N5OS/c1-10(2)12-9-24-15(8-13(12)19(20,21)22)25-18-26-17(27-29-18)16-14(4-3-7-23-16)28-11-5-6-11/h3-4,7-11H,5-6H2,1-2H3,(H,24,25,26,27)

AuxInfo 1/1/N:16,17,1,2,13,14,4,3,5,18,15,7,6,8,10,9,11,12,19,26,27,28,20,21,24,22,23,25,29/E:(1,2)(5,6)(20,21,22)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNOFFFSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;d5s6;s2;d8;s3;s9;;;s13;s13s14;;;s7s16s17;s6;d4s9;s5d10;s11d12;d11;s10s12;s8s15;s19;s19;s19;s12s23;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s24;/rC:-.8675,.4975,0;;4.4966,3.9473,0;-.8675,1.5027,0;6.4901,3.7314,0;5.088,4.7537,0;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;2.7176,-1.1799,0;2.074,-1.9452,0;1.7313,-1.0038,0;7.4796,4.8714,0;7.2586,6.2682,0;6.6706,5.4593,0;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;-1.3001,.2469,0;0,-.5,0;3.9995,4.0011,0;-1.3012,1.7514,0;6.9874,3.6798,0;3.1503,-1.4305,0;2.8895,-.7103,0;1.6409,-2.1951,0;2.3951,-2.3285,0;1.2389,-1.0902,0;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;6.2662,5.7533,0;4.5137,1.7643,0;

Duplicates CHEMBL5186272

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186272.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186272.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186272.sdf

Formula	C₁₉H₁₈F₃N₅OS
MW	421.44
InChIKey	LRZZWARHEJFPCI-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
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	4.58
logP	5.4951
PSA	101.06
MR	104.053
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.30454
PM7_Total_Energy_ev	-5374.33638
PM7_Electronic_Energy_ev	-42314.72837
PM7_Dipole_Debye	3.31345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.881
PM7_LUMO_Energy_ev	-1.223
PM7_COSMO_Area_square_ang	384
PM7_COSMO_Volue_cubic_ang	469.91
PM7_Electron_Affinity_ev	1.223
PM7_Ionization_Energy_ev	8.881
PM7_Energy_Gap_ev	7.658
PM7_Global_Hardness_ev	3.829
PM7_Global_Softness_ev	0.26116479498563594
PM7_Chemical_Potential_ev	-5.052
PM7_Electronigativity_ev	5.052
PM7_Back_Donation_Energy_ev	-0.95725
PM7_Electrophilicity_ev	3.332815878819535
OPENEYE_Name	3-[3-(cyclopropoxy)-2-pyridyl]-~{N}-[5-isopropyl-4-(trifluoromethyl)-2-pyridyl]-1,2,4-thiadiazol-5-amine
SMILES	c1cc(c(nc1)c2nc(sn2)Nc3cc(c(cn3)C(C)C)C(F)(F)F)OC4CC4
Canonical_SMILES	CC(c1cnc(cc1C(F)(F)F)Nc1snc(n1)c1ncccc1OC1CC1)C
InChI	1/C19H18F3N5OS/c1-10(2)12-9-24-15(8-13(12)19(20,21)22)25-18-26-17(27-29-18)16-14(4-3-7-23-16)28-11-5-6-11/h3-4,7-11H,5-6H2,1-2H3,(H,24,25,26,27)/f/h25H
InChI_3D	1S/C19H18F3N5OS/c1-10(2)12-9-24-15(8-13(12)19(20,21)22)25-18-26-17(27-29-18)16-14(4-3-7-23-16)28-11-5-6-11/h3-4,7-11H,5-6H2,1-2H3,(H,24,25,26,27)
AuxInfo	1/1/N:16,17,1,2,13,14,4,3,5,18,15,7,6,8,10,9,11,12,19,26,27,28,20,21,24,22,23,25,29/E:(1,2)(5,6)(20,21,22)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNNNNOFFFSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;d5s6;s2;d8;s3;s9;;;s13;s13s14;;;s7s16s17;s6;d4s9;s5d10;s11d12;d11;s10s12;s8s15;s19;s19;s19;s12s23;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s24;/rC:-.8675,.4975,0;;4.4966,3.9473,0;-.8675,1.5027,0;6.4901,3.7314,0;5.088,4.7537,0;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;2.7176,-1.1799,0;2.074,-1.9452,0;1.7313,-1.0038,0;7.4796,4.8714,0;7.2586,6.2682,0;6.6706,5.4593,0;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;-1.3001,.2469,0;0,-.5,0;3.9995,4.0011,0;-1.3012,1.7514,0;6.9874,3.6798,0;3.1503,-1.4305,0;2.8895,-.7103,0;1.6409,-2.1951,0;2.3951,-2.3285,0;1.2389,-1.0902,0;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;6.2662,5.7533,0;4.5137,1.7643,0;
Duplicates	CHEMBL5186272
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186272.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186272.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186272.sdf