CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197410 (2540276)

Formula C₁₆H₁₄F₃N₅S

MW 365.38

InChIKey WWBXMZOBCNYJKP-QWOVJGMINA-N

Entry_Date 2023-09-01

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 4.5

logP 4.9539

PSA 91.83

MR 90.0607

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.47015

PM7_Total_Energy_ev -4657.75577

PM7_Electronic_Energy_ev -31919.10534

PM7_Dipole_Debye 6.13879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.031

PM7_LUMO_Energy_ev -1.355

PM7_COSMO_Area_square_ang 353.87

PM7_COSMO_Volue_cubic_ang 395.44

PM7_Electron_Affinity_ev 1.355

PM7_Ionization_Energy_ev 9.031

PM7_Energy_Gap_ev 7.676

PM7_Global_Hardness_ev 3.838

PM7_Global_Softness_ev 0.26055237102657636

PM7_Chemical_Potential_ev -5.193

PM7_Electronigativity_ev 5.193

PM7_Back_Donation_Energy_ev -0.9595

PM7_Electrophilicity_ev 3.513190333507035

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

SMILES c1cc(c(nc1)Nc2nc(ns2)c3cc(ccn3)C(C)C)C(F)(F)F

Canonical_SMILES CC(c1ccnc(c1)c1nsc(n1)Nc1ncccc1C(F)(F)F)C

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

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

AuxInfo 1/1/N:13,14,1,2,3,5,6,4,15,8,7,9,10,11,12,16,22,23,24,17,18,21,19,20,25/E:(1,2)(17,18,19)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNNNNNFFFSHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s2;s3d4;s4;d7;s9;;;;s8s13s14;s7;s6d9;d5s10;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;;4.0144,6.965,0;2.4282,6.2618,0;-.8675,1.5027,0;4.4218,6.046,0;.8675,.4975,0;3.0197,7.0682,0;2.8356,5.3429,0;.8675,1.5027,0;2.2441,4.5366,0;1.7379,3.0001,0;3.5286,8.3877,0;1.7002,7.5771,0;2.6144,7.9824,0;2.3818,-.3797,0;3.8344,5.2303,0;0,2.0104,0;2.5504,3.583,0;1.2426,4.5423,0;1.735,2.0001,0;2.883,.4856,0;1.8805,-1.245,0;3.2471,-.881,0;.9286,3.5881,0;-1.3001,.2469,0;0,-.5,0;4.3083,7.3694,0;1.9311,6.3156,0;-1.3012,1.7514,0;4.9191,5.9944,0;3.7313,7.9306,0;3.326,8.8448,0;3.9857,8.5903,0;1.4976,8.0343,0;1.9029,7.12,0;1.2431,7.3745,0;2.4118,8.4395,0;2.1673,1.7489,0;

Duplicates CHEMBL5197410

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197410.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197410.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197410.sdf

Formula	C₁₆H₁₄F₃N₅S
MW	365.38
InChIKey	WWBXMZOBCNYJKP-QWOVJGMINA-N
Entry_Date	2023-09-01
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	4.5
logP	4.9539
PSA	91.83
MR	90.0607
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.47015
PM7_Total_Energy_ev	-4657.75577
PM7_Electronic_Energy_ev	-31919.10534
PM7_Dipole_Debye	6.13879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.031
PM7_LUMO_Energy_ev	-1.355
PM7_COSMO_Area_square_ang	353.87
PM7_COSMO_Volue_cubic_ang	395.44
PM7_Electron_Affinity_ev	1.355
PM7_Ionization_Energy_ev	9.031
PM7_Energy_Gap_ev	7.676
PM7_Global_Hardness_ev	3.838
PM7_Global_Softness_ev	0.26055237102657636
PM7_Chemical_Potential_ev	-5.193
PM7_Electronigativity_ev	5.193
PM7_Back_Donation_Energy_ev	-0.9595
PM7_Electrophilicity_ev	3.513190333507035
OPENEYE_Name	3-(4-isopropyl-2-pyridyl)-~{N}-[3-(trifluoromethyl)-2-pyridyl]-1,2,4-thiadiazol-5-amine
SMILES	c1cc(c(nc1)Nc2nc(ns2)c3cc(ccn3)C(C)C)C(F)(F)F
Canonical_SMILES	CC(c1ccnc(c1)c1nsc(n1)Nc1ncccc1C(F)(F)F)C
InChI	1/C16H14F3N5S/c1-9(2)10-5-7-20-12(8-10)14-23-15(25-24-14)22-13-11(16(17,18)19)4-3-6-21-13/h3-9H,1-2H3,(H,21,22,23,24)/f/h22H
InChI_3D	1S/C16H14F3N5S/c1-9(2)10-5-7-20-12(8-10)14-23-15(25-24-14)22-13-11(16(17,18)19)4-3-6-21-13/h3-9H,1-2H3,(H,21,22,23,24)
AuxInfo	1/1/N:13,14,1,2,3,5,6,4,15,8,7,9,10,11,12,16,22,23,24,17,18,21,19,20,25/E:(1,2)(17,18,19)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNNNNNFFFSHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s2;s3d4;s4;d7;s9;;;;s8s13s14;s7;s6d9;d5s10;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;;4.0144,6.965,0;2.4282,6.2618,0;-.8675,1.5027,0;4.4218,6.046,0;.8675,.4975,0;3.0197,7.0682,0;2.8356,5.3429,0;.8675,1.5027,0;2.2441,4.5366,0;1.7379,3.0001,0;3.5286,8.3877,0;1.7002,7.5771,0;2.6144,7.9824,0;2.3818,-.3797,0;3.8344,5.2303,0;0,2.0104,0;2.5504,3.583,0;1.2426,4.5423,0;1.735,2.0001,0;2.883,.4856,0;1.8805,-1.245,0;3.2471,-.881,0;.9286,3.5881,0;-1.3001,.2469,0;0,-.5,0;4.3083,7.3694,0;1.9311,6.3156,0;-1.3012,1.7514,0;4.9191,5.9944,0;3.7313,7.9306,0;3.326,8.8448,0;3.9857,8.5903,0;1.4976,8.0343,0;1.9029,7.12,0;1.2431,7.3745,0;2.4118,8.4395,0;2.1673,1.7489,0;
Duplicates	CHEMBL5197410
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197410.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197410.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197410.sdf