CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108452_p0 (9043)

Formula C₁₅H₁₁F₃N₄O₂S

MW 368.34

InChIKey LWPSCKOHFHYVBN-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 4.3816

PSA 99.25

MR 82.7914

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.22381

PM7_Total_Energy_ev -4899.16918

PM7_Electronic_Energy_ev -32158.35079

PM7_Dipole_Debye 7.04899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.058

PM7_LUMO_Energy_ev -1.601

PM7_COSMO_Area_square_ang 338.42

PM7_COSMO_Volue_cubic_ang 377.86

PM7_Electron_Affinity_ev 1.601

PM7_Ionization_Energy_ev 10.058

PM7_Energy_Gap_ev 8.457

PM7_Global_Hardness_ev 4.2285

PM7_Global_Softness_ev 0.23649048125812935

PM7_Chemical_Potential_ev -5.8295

PM7_Electronigativity_ev 5.8295

PM7_Back_Donation_Energy_ev -1.057125

PM7_Electrophilicity_ev 4.018336319025659

OPENEYE_Name 4-[2-(3-pyridyl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide

SMILES c1cc(cnc1)c2nc(cn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F

Canonical_SMILES FC(c1cn(c(n1)c1cccnc1)c1ccc(cc1)S(=O)(=O)N)(F)F

InChI 1/C15H11F3N4O2S/c16-15(17,18)13-9-22(14(21-13)10-2-1-7-20-8-10)11-3-5-12(6-4-11)25(19,23)24/h1-9H,(H2,19,23,24)/f/h19H2

InChI_3D 1S/C15H11F3N4O2S/c16-15(17,18)13-9-22(14(21-13)10-2-1-7-20-8-10)11-3-5-12(6-4-11)25(19,23)24/h1-9H,(H2,19,23,24)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,22,23,24,19,16,17,18,20,21,25/E:(3,4)(5,6)(16,17,18)(23,24)/F:m/E:m/CRV:25.6/rA:36nCCCCCCCCCCCCCCCNNNNOOFFFSHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s2d8;s3d4;s5d6;d9;s10;s13;d7s8;s13d14;s9s11s14;;;;s15;s15;s15;s12s19d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;/rC:-.8675,.4975,0;;3.9759,2.4149,0;2.2804,2.7829,0;4.1891,3.3972,0;2.4936,3.7653,0;-.8675,1.5027,0;.8675,1.5027,0;3.3161,-.3449,0;.8675,.4975,0;3.0226,2.1128,0;3.4491,4.0774,0;2.8159,-1.2109,0;1.7328,-.0038,0;3.2214,-2.125,0;0,2.0104,0;1.837,-1,0;2.6514,.4026,0;3.8733,6.0319,0;2.6839,5.2668,0;4.6384,4.8425,0;2.3072,-2.5304,0;4.1355,-1.7196,0;3.6268,-3.0391,0;3.6612,5.0546,0;-1.3001,.2469,0;0,-.5,0;4.3455,2.0782,0;1.8044,2.6298,0;4.6658,3.5483,0;2.1225,4.1003,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8135,-.2942,0;3.5032,6.3681,0;4.3495,6.1843,0;

Duplicates CHEMBL108452_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108452_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108452_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108452_p0.sdf

Formula	C₁₅H₁₁F₃N₄O₂S
MW	368.34
InChIKey	LWPSCKOHFHYVBN-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	4.3816
PSA	99.25
MR	82.7914
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.22381
PM7_Total_Energy_ev	-4899.16918
PM7_Electronic_Energy_ev	-32158.35079
PM7_Dipole_Debye	7.04899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.058
PM7_LUMO_Energy_ev	-1.601
PM7_COSMO_Area_square_ang	338.42
PM7_COSMO_Volue_cubic_ang	377.86
PM7_Electron_Affinity_ev	1.601
PM7_Ionization_Energy_ev	10.058
PM7_Energy_Gap_ev	8.457
PM7_Global_Hardness_ev	4.2285
PM7_Global_Softness_ev	0.23649048125812935
PM7_Chemical_Potential_ev	-5.8295
PM7_Electronigativity_ev	5.8295
PM7_Back_Donation_Energy_ev	-1.057125
PM7_Electrophilicity_ev	4.018336319025659
OPENEYE_Name	4-[2-(3-pyridyl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide
SMILES	c1cc(cnc1)c2nc(cn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F
Canonical_SMILES	FC(c1cn(c(n1)c1cccnc1)c1ccc(cc1)S(=O)(=O)N)(F)F
InChI	1/C15H11F3N4O2S/c16-15(17,18)13-9-22(14(21-13)10-2-1-7-20-8-10)11-3-5-12(6-4-11)25(19,23)24/h1-9H,(H2,19,23,24)/f/h19H2
InChI_3D	1S/C15H11F3N4O2S/c16-15(17,18)13-9-22(14(21-13)10-2-1-7-20-8-10)11-3-5-12(6-4-11)25(19,23)24/h1-9H,(H2,19,23,24)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,22,23,24,19,16,17,18,20,21,25/E:(3,4)(5,6)(16,17,18)(23,24)/F:m/E:m/CRV:25.6/rA:36nCCCCCCCCCCCCCCCNNNNOOFFFSHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s2d8;s3d4;s5d6;d9;s10;s13;d7s8;s13d14;s9s11s14;;;;s15;s15;s15;s12s19d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;/rC:-.8675,.4975,0;;3.9759,2.4149,0;2.2804,2.7829,0;4.1891,3.3972,0;2.4936,3.7653,0;-.8675,1.5027,0;.8675,1.5027,0;3.3161,-.3449,0;.8675,.4975,0;3.0226,2.1128,0;3.4491,4.0774,0;2.8159,-1.2109,0;1.7328,-.0038,0;3.2214,-2.125,0;0,2.0104,0;1.837,-1,0;2.6514,.4026,0;3.8733,6.0319,0;2.6839,5.2668,0;4.6384,4.8425,0;2.3072,-2.5304,0;4.1355,-1.7196,0;3.6268,-3.0391,0;3.6612,5.0546,0;-1.3001,.2469,0;0,-.5,0;4.3455,2.0782,0;1.8044,2.6298,0;4.6658,3.5483,0;2.1225,4.1003,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8135,-.2942,0;3.5032,6.3681,0;4.3495,6.1843,0;
Duplicates	CHEMBL108452_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108452_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108452_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108452_p0.sdf