CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199506 (2542477)

Formula C₁₆H₁₄F₃N₅S

MW 365.38

InChIKey SBLGTJLDOGKYAL-QWOVJGMINA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 4.9539

PSA 91.83

MR 90.0607

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.2391

PM7_Total_Energy_ev -4658.21748

PM7_Electronic_Energy_ev -32193.09317

PM7_Dipole_Debye 3.04372

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.097

PM7_LUMO_Energy_ev -1.415

PM7_COSMO_Area_square_ang 346.33

PM7_COSMO_Volue_cubic_ang 400.74

PM7_Electron_Affinity_ev 1.415

PM7_Ionization_Energy_ev 9.097

PM7_Energy_Gap_ev 7.682

PM7_Global_Hardness_ev 3.841

PM7_Global_Softness_ev 0.26034886748242647

PM7_Chemical_Potential_ev -5.256

PM7_Electronigativity_ev 5.256

PM7_Back_Donation_Energy_ev -0.96025

PM7_Electrophilicity_ev 3.5961385055975006

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

SMILES c1cnc(cc1C(C)C)c2nc(sn2)Nc3cc(ccn3)C(F)(F)F

Canonical_SMILES CC(c1ccnc(c1)c1nsc(n1)Nc1nccc(c1)C(F)(F)F)C

InChI 1/C16H14F3N5S/c1-9(2)10-3-5-20-12(7-10)14-23-15(25-24-14)22-13-8-11(4-6-21-13)16(17,18)19/h3-9H,1-2H3,(H,21,22,23,24)/f/h22H

InChI_3D 1S/C16H14F3N5S/c1-9(2)10-3-5-20-12(7-10)14-23-15(25-24-14)22-13-8-11(4-6-21-13)16(17,18)19/h3-9H,1-2H3,(H,21,22,23,24)

AuxInfo 1/1/N:13,14,1,2,5,6,3,4,15,7,8,9,10,11,12,16,22,23,24,17,18,21,19,20,25/E:(1,2)(17,18,19)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNNNNNFFFSHHHHHHHHHHHHHH/rB:;;;d1;d2;s1d3;s2d4;s3;s4;s9;;;;s7s13s14;s8;s5d9;s6d10;s11d12;d11;s10s12;s16;s16;s16;s12s20;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s21;/rC:-.8675,.4975,0;6.2165,4.4316,0;.8675,.4975,0;4.6304,5.1348,0;-.8675,1.5027,0;5.8092,3.5127,0;;5.6251,5.238,0;.8675,1.5027,0;4.223,4.2158,0;1.735,2.0001,0;2.8204,3.1996,0;1,-1,0;-1,-1,0;0,-1,0;6.0303,6.1522,0;0,2.0104,0;4.8103,3.4001,0;1.8414,2.996,0;2.6483,1.589,0;3.2284,4.1126,0;5.1161,6.5575,0;6.9445,5.747,0;6.4356,7.0664,0;3.3221,2.3341,0;-1.3001,.2469,0;6.7136,4.4854,0;1.3001,.2469,0;4.3364,5.5392,0;-1.3012,1.7514,0;6.1049,3.1095,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;0,-1.5,0;2.935,4.5175,0;

Duplicates CHEMBL5199506

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199506.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199506.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199506.sdf

Formula	C₁₆H₁₄F₃N₅S
MW	365.38
InChIKey	SBLGTJLDOGKYAL-QWOVJGMINA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	4.9539
PSA	91.83
MR	90.0607
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.2391
PM7_Total_Energy_ev	-4658.21748
PM7_Electronic_Energy_ev	-32193.09317
PM7_Dipole_Debye	3.04372
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.097
PM7_LUMO_Energy_ev	-1.415
PM7_COSMO_Area_square_ang	346.33
PM7_COSMO_Volue_cubic_ang	400.74
PM7_Electron_Affinity_ev	1.415
PM7_Ionization_Energy_ev	9.097
PM7_Energy_Gap_ev	7.682
PM7_Global_Hardness_ev	3.841
PM7_Global_Softness_ev	0.26034886748242647
PM7_Chemical_Potential_ev	-5.256
PM7_Electronigativity_ev	5.256
PM7_Back_Donation_Energy_ev	-0.96025
PM7_Electrophilicity_ev	3.5961385055975006
OPENEYE_Name	3-(4-isopropyl-2-pyridyl)-~{N}-[4-(trifluoromethyl)-2-pyridyl]-1,2,4-thiadiazol-5-amine
SMILES	c1cnc(cc1C(C)C)c2nc(sn2)Nc3cc(ccn3)C(F)(F)F
Canonical_SMILES	CC(c1ccnc(c1)c1nsc(n1)Nc1nccc(c1)C(F)(F)F)C
InChI	1/C16H14F3N5S/c1-9(2)10-3-5-20-12(7-10)14-23-15(25-24-14)22-13-8-11(4-6-21-13)16(17,18)19/h3-9H,1-2H3,(H,21,22,23,24)/f/h22H
InChI_3D	1S/C16H14F3N5S/c1-9(2)10-3-5-20-12(7-10)14-23-15(25-24-14)22-13-8-11(4-6-21-13)16(17,18)19/h3-9H,1-2H3,(H,21,22,23,24)
AuxInfo	1/1/N:13,14,1,2,5,6,3,4,15,7,8,9,10,11,12,16,22,23,24,17,18,21,19,20,25/E:(1,2)(17,18,19)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNNNNNFFFSHHHHHHHHHHHHHH/rB:;;;d1;d2;s1d3;s2d4;s3;s4;s9;;;;s7s13s14;s8;s5d9;s6d10;s11d12;d11;s10s12;s16;s16;s16;s12s20;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s21;/rC:-.8675,.4975,0;6.2165,4.4316,0;.8675,.4975,0;4.6304,5.1348,0;-.8675,1.5027,0;5.8092,3.5127,0;;5.6251,5.238,0;.8675,1.5027,0;4.223,4.2158,0;1.735,2.0001,0;2.8204,3.1996,0;1,-1,0;-1,-1,0;0,-1,0;6.0303,6.1522,0;0,2.0104,0;4.8103,3.4001,0;1.8414,2.996,0;2.6483,1.589,0;3.2284,4.1126,0;5.1161,6.5575,0;6.9445,5.747,0;6.4356,7.0664,0;3.3221,2.3341,0;-1.3001,.2469,0;6.7136,4.4854,0;1.3001,.2469,0;4.3364,5.5392,0;-1.3012,1.7514,0;6.1049,3.1095,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;0,-1.5,0;2.935,4.5175,0;
Duplicates	CHEMBL5199506
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199506.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199506.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199506.sdf