CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199493 (2542465)

Formula C₁₇H₁₂F₃N₃O₃S

MW 395.36

InChIKey GXHIOUVOPIQEGR-NPQUBYNZNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.5437

PSA 123.32

MR 92.6789

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.63255

PM7_Total_Energy_ev -5268.02186

PM7_Electronic_Energy_ev -35332.03357

PM7_Dipole_Debye 7.92514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.475

PM7_LUMO_Energy_ev -1.79

PM7_COSMO_Area_square_ang 371.87

PM7_COSMO_Volue_cubic_ang 410.16

PM7_Electron_Affinity_ev 1.79

PM7_Ionization_Energy_ev 9.475

PM7_Energy_Gap_ev 7.685

PM7_Global_Hardness_ev 3.8425

PM7_Global_Softness_ev 0.26024723487312945

PM7_Chemical_Potential_ev -5.6325

PM7_Electronigativity_ev 5.6325

PM7_Back_Donation_Energy_ev -0.960625

PM7_Electrophilicity_ev 4.128179082628497

OPENEYE_Name 5-hydroxy-6-oxo-2-(2-thienyl)-~{N}-[[4-(trifluoromethyl)phenyl]methyl]-1~{H}-pyrimidine-4-carboxamide

SMILES c1cc(sc1)c2nc(c(c(=O)[nH]2)O)C(=O)NCc3ccc(cc3)C(F)(F)F

Canonical_SMILES O=C(c1nc([nH]c(=O)c1O)c1cccs1)NCc1ccc(cc1)C(F)(F)F

InChI 1/C17H12F3N3O3S/c18-17(19,20)10-5-3-9(4-6-10)8-21-15(25)12-13(24)16(26)23-14(22-12)11-2-1-7-27-11/h1-7,24H,8H2,(H,21,25)(H,22,23,26)/f/h21,23H

InChI_3D 1S/C17H12F3N3O3S/c18-17(19,20)10-5-3-9(4-6-10)8-21-15(25)12-13(24)16(26)23-14(22-12)11-2-1-7-27-11/h1-7,24H,8H2,(H,21,25)(H,22,23,26)

AuxInfo 1/1/N:1,6,2,3,4,5,7,16,8,9,10,13,12,11,15,14,17,24,25,26,20,18,19,23,22,21,27/E:(3,4)(5,6)(18,19,20)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s10;;d12;s12;s13;s8;s9;d11s13;s11s14;s15s16;d14;d15;s12;s17;s17;s17;s7s10;s1;s2;s3;s4;s5;s6;s7;s16;s16;s19;s20;s23;/rC:3.6908,2.705,0;2.6009,-4.4951,0;.8659,-4.4951,0;2.6009,-5.5003,0;.8659,-5.5003,0;2.7108,2.4983,0;4.1872,1.837,0;1.7334,-3.9976,0;1.7334,-6.008,0;2.6023,1.5026,0;1.7348,1.0051,0;;.8674,-.4976,0;0,1.0051,0;.8674,-1.4976,0;1.7334,-2.9976,0;1.7334,-7.008,0;1.7348,0,0;.8674,1.5126,0;1.7334,-1.9976,0;-.8675,1.5026,0;.0014,-1.9976,0;-.8653,-.5012,0;2.7334,-7.008,0;.7334,-7.008,0;1.7334,-8.008,0;3.5192,1.0923,0;3.8954,3.1612,0;3.0336,-4.2445,0;.4333,-4.2445,0;3.0347,-5.749,0;.4322,-5.749,0;2.3402,2.8338,0;4.6844,1.7842,0;1.2334,-2.9976,0;2.2334,-2.9976,0;.8674,2.0126,0;2.1664,-1.7476,0;-.8646,-1.0012,0;

Duplicates CHEMBL5199493

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199493.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199493.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199493.sdf

Formula	C₁₇H₁₂F₃N₃O₃S
MW	395.36
InChIKey	GXHIOUVOPIQEGR-NPQUBYNZNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.5437
PSA	123.32
MR	92.6789
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.63255
PM7_Total_Energy_ev	-5268.02186
PM7_Electronic_Energy_ev	-35332.03357
PM7_Dipole_Debye	7.92514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.475
PM7_LUMO_Energy_ev	-1.79
PM7_COSMO_Area_square_ang	371.87
PM7_COSMO_Volue_cubic_ang	410.16
PM7_Electron_Affinity_ev	1.79
PM7_Ionization_Energy_ev	9.475
PM7_Energy_Gap_ev	7.685
PM7_Global_Hardness_ev	3.8425
PM7_Global_Softness_ev	0.26024723487312945
PM7_Chemical_Potential_ev	-5.6325
PM7_Electronigativity_ev	5.6325
PM7_Back_Donation_Energy_ev	-0.960625
PM7_Electrophilicity_ev	4.128179082628497
OPENEYE_Name	5-hydroxy-6-oxo-2-(2-thienyl)-~{N}-[[4-(trifluoromethyl)phenyl]methyl]-1~{H}-pyrimidine-4-carboxamide
SMILES	c1cc(sc1)c2nc(c(c(=O)[nH]2)O)C(=O)NCc3ccc(cc3)C(F)(F)F
Canonical_SMILES	O=C(c1nc([nH]c(=O)c1O)c1cccs1)NCc1ccc(cc1)C(F)(F)F
InChI	1/C17H12F3N3O3S/c18-17(19,20)10-5-3-9(4-6-10)8-21-15(25)12-13(24)16(26)23-14(22-12)11-2-1-7-27-11/h1-7,24H,8H2,(H,21,25)(H,22,23,26)/f/h21,23H
InChI_3D	1S/C17H12F3N3O3S/c18-17(19,20)10-5-3-9(4-6-10)8-21-15(25)12-13(24)16(26)23-14(22-12)11-2-1-7-27-11/h1-7,24H,8H2,(H,21,25)(H,22,23,26)
AuxInfo	1/1/N:1,6,2,3,4,5,7,16,8,9,10,13,12,11,15,14,17,24,25,26,20,18,19,23,22,21,27/E:(3,4)(5,6)(18,19,20)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s10;;d12;s12;s13;s8;s9;d11s13;s11s14;s15s16;d14;d15;s12;s17;s17;s17;s7s10;s1;s2;s3;s4;s5;s6;s7;s16;s16;s19;s20;s23;/rC:3.6908,2.705,0;2.6009,-4.4951,0;.8659,-4.4951,0;2.6009,-5.5003,0;.8659,-5.5003,0;2.7108,2.4983,0;4.1872,1.837,0;1.7334,-3.9976,0;1.7334,-6.008,0;2.6023,1.5026,0;1.7348,1.0051,0;;.8674,-.4976,0;0,1.0051,0;.8674,-1.4976,0;1.7334,-2.9976,0;1.7334,-7.008,0;1.7348,0,0;.8674,1.5126,0;1.7334,-1.9976,0;-.8675,1.5026,0;.0014,-1.9976,0;-.8653,-.5012,0;2.7334,-7.008,0;.7334,-7.008,0;1.7334,-8.008,0;3.5192,1.0923,0;3.8954,3.1612,0;3.0336,-4.2445,0;.4333,-4.2445,0;3.0347,-5.749,0;.4322,-5.749,0;2.3402,2.8338,0;4.6844,1.7842,0;1.2334,-2.9976,0;2.2334,-2.9976,0;.8674,2.0126,0;2.1664,-1.7476,0;-.8646,-1.0012,0;
Duplicates	CHEMBL5199493
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199493.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199493.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199493.sdf