CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110660_p0 (11528)

Formula C₁₄H₁₁F₃N₄O₃S

MW 372.33

InChIKey JVFRGAMMYBLUIA-DZQCGVKKNA-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 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 4.283

PSA 112.39

MR 80.0234

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.39574

PM7_Total_Energy_ev -5070.23031

PM7_Electronic_Energy_ev -32877.5071

PM7_Dipole_Debye 5.06942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.079

PM7_LUMO_Energy_ev -1.46

PM7_COSMO_Area_square_ang 344.01

PM7_COSMO_Volue_cubic_ang 376

PM7_Electron_Affinity_ev 1.46

PM7_Ionization_Energy_ev 10.079

PM7_Energy_Gap_ev 8.619

PM7_Global_Hardness_ev 4.3095

PM7_Global_Softness_ev 0.2320454809142592

PM7_Chemical_Potential_ev -5.7695

PM7_Electronigativity_ev 5.7695

PM7_Back_Donation_Energy_ev -1.077375

PM7_Electrophilicity_ev 3.8620640735584173

OPENEYE_Name 4-[2-(5-methylisoxazol-3-yl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide

SMILES c1cc(ccc1n2cc(nc2c3cc(on3)C)C(F)(F)F)S(=O)(=O)N

Canonical_SMILES Cc1onc(c1)c1nc(cn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F

InChI 1/C14H11F3N4O3S/c1-8-6-11(20-24-8)13-19-12(14(15,16)17)7-21(13)9-2-4-10(5-3-9)25(18,22)23/h2-7H,1H3,(H2,18,22,23)/f/h18H2

InChI_3D 1S/C14H11F3N4O3S/c1-8-6-11(20-24-8)13-19-12(14(15,16)17)7-21(13)9-2-4-10(5-3-9)25(18,22)23/h2-7H,1H3,(H2,18,22,23)

AuxInfo 1/1/N:13,1,2,3,4,5,6,11,7,8,9,10,12,14,22,23,24,18,16,15,17,19,20,21,25/E:(2,3)(4,5)(15,16,17)(22,23)/F:m/E:m/CRV:25.6/rA:36nCCCCCCCCCCCCCCNNNNOOOFFFSHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;s5;d6;d5;s9;s11;s10;d9;s10d12;s6s7s12;;;;s11s15;s14;s14;s14;s8s18d19d20;s1;s2;s3;s4;s5;s6;s13;s13;s13;s18;s18;/rC:4.6209,.4882,0;3.2214,1.5137,0;5.2151,1.299,0;3.8156,2.3245,0;;2.8962,-1.765,0;3.6271,.5997,0;4.8154,2.2213,0;1.0015,0,0;2.0872,-2.3529,0;-.3065,.9518,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.086,-3.3529,0;1.3133,.9518,0;1.2786,-1.7623,0;2.5928,-.8119,0;5.9975,3.8346,0;6.2131,2.4369,0;4.5999,3.619,0;.5008,1.5426,0;1.086,-3.3517,0;3.086,-3.3541,0;2.0848,-4.3529,0;5.4065,3.0279,0;4.8218,.0303,0;2.7243,1.5673,0;5.7119,1.2433,0;3.6127,2.7815,0;-.2944,-.4041,0;3.3713,-1.9209,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;6.4946,3.7803,0;5.796,4.2922,0;

Duplicates CHEMBL110660_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110660_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110660_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110660_p0.sdf

Formula	C₁₄H₁₁F₃N₄O₃S
MW	372.33
InChIKey	JVFRGAMMYBLUIA-DZQCGVKKNA-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	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	4.283
PSA	112.39
MR	80.0234
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.39574
PM7_Total_Energy_ev	-5070.23031
PM7_Electronic_Energy_ev	-32877.5071
PM7_Dipole_Debye	5.06942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.079
PM7_LUMO_Energy_ev	-1.46
PM7_COSMO_Area_square_ang	344.01
PM7_COSMO_Volue_cubic_ang	376
PM7_Electron_Affinity_ev	1.46
PM7_Ionization_Energy_ev	10.079
PM7_Energy_Gap_ev	8.619
PM7_Global_Hardness_ev	4.3095
PM7_Global_Softness_ev	0.2320454809142592
PM7_Chemical_Potential_ev	-5.7695
PM7_Electronigativity_ev	5.7695
PM7_Back_Donation_Energy_ev	-1.077375
PM7_Electrophilicity_ev	3.8620640735584173
OPENEYE_Name	4-[2-(5-methylisoxazol-3-yl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide
SMILES	c1cc(ccc1n2cc(nc2c3cc(on3)C)C(F)(F)F)S(=O)(=O)N
Canonical_SMILES	Cc1onc(c1)c1nc(cn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F
InChI	1/C14H11F3N4O3S/c1-8-6-11(20-24-8)13-19-12(14(15,16)17)7-21(13)9-2-4-10(5-3-9)25(18,22)23/h2-7H,1H3,(H2,18,22,23)/f/h18H2
InChI_3D	1S/C14H11F3N4O3S/c1-8-6-11(20-24-8)13-19-12(14(15,16)17)7-21(13)9-2-4-10(5-3-9)25(18,22)23/h2-7H,1H3,(H2,18,22,23)
AuxInfo	1/1/N:13,1,2,3,4,5,6,11,7,8,9,10,12,14,22,23,24,18,16,15,17,19,20,21,25/E:(2,3)(4,5)(15,16,17)(22,23)/F:m/E:m/CRV:25.6/rA:36nCCCCCCCCCCCCCCNNNNOOOFFFSHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;s5;d6;d5;s9;s11;s10;d9;s10d12;s6s7s12;;;;s11s15;s14;s14;s14;s8s18d19d20;s1;s2;s3;s4;s5;s6;s13;s13;s13;s18;s18;/rC:4.6209,.4882,0;3.2214,1.5137,0;5.2151,1.299,0;3.8156,2.3245,0;;2.8962,-1.765,0;3.6271,.5997,0;4.8154,2.2213,0;1.0015,0,0;2.0872,-2.3529,0;-.3065,.9518,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.086,-3.3529,0;1.3133,.9518,0;1.2786,-1.7623,0;2.5928,-.8119,0;5.9975,3.8346,0;6.2131,2.4369,0;4.5999,3.619,0;.5008,1.5426,0;1.086,-3.3517,0;3.086,-3.3541,0;2.0848,-4.3529,0;5.4065,3.0279,0;4.8218,.0303,0;2.7243,1.5673,0;5.7119,1.2433,0;3.6127,2.7815,0;-.2944,-.4041,0;3.3713,-1.9209,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;6.4946,3.7803,0;5.796,4.2922,0;
Duplicates	CHEMBL110660_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110660_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110660_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110660_p0.sdf