CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110660_p7 (11529)

Formula C₁₄H₁₂F₃N₄O₃S

MW 373.33

InChIKey JVFRGAMMYBLUIA-DLVYBBJFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 4.4972

PSA 115.29

MR 80.9861

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.61211

PM7_Total_Energy_ev -5076.86368

PM7_Electronic_Energy_ev -33374.28446

PM7_Dipole_Debye 9.68071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.25

PM7_LUMO_Energy_ev -5.351

PM7_COSMO_Area_square_ang 344.18

PM7_COSMO_Volue_cubic_ang 379.7

PM7_Electron_Affinity_ev 5.351

PM7_Ionization_Energy_ev 13.25

PM7_Energy_Gap_ev 7.899

PM7_Global_Hardness_ev 3.9495

PM7_Global_Softness_ev 0.253196607165464

PM7_Chemical_Potential_ev -9.3005

PM7_Electronigativity_ev 9.3005

PM7_Back_Donation_Energy_ev -0.987375

PM7_Electrophilicity_ev 10.950664672743386

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

SMILES c1cc(ccc1n2cc([nH+]c2c3cc(on3)C)C(F)(F)F)S(=O)(=O)N

Canonical_SMILES Cc1onc(c1)c1[nH]c(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)/p+1/fC14H12F3N4O3S/h19H,18H2/q+1

InChI_3D 1S/C14H12F3N4O3S/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/h2-7,19H,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:37nCCCCCCCCCCCCCCNN+NNOOOFFFSHHHHHHHHHHHH/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;s16;/rC:3.2102,.302,0;4.6128,-.7192,0;3.8019,1.1147,0;5.2045,.0934,0;;3.3396,-2.3715,0;3.6187,-.6108,0;4.802,1.0145,0;1.0015,0,0;2.5291,-2.9573,0;-.3065,.9518,0;2.0284,-1.417,0;-1.2577,1.2604,0;2.5296,-3.9573,0;1.3133,.9518,0;1.7178,-2.3722,0;3.03,-1.4192,0;5.9792,2.6313,0;4.5822,2.4115,0;6.199,1.2343,0;.5008,1.5426,0;3.5296,-3.9568,0;1.5296,-3.9578,0;2.5301,-4.9573,0;5.3906,1.8229,0;2.7129,.3541,0;4.815,-1.1765,0;3.5976,1.571,0;5.7015,.0392,0;-.2944,-.4041,0;3.815,-2.5266,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;5.7763,3.0883,0;6.4764,2.5785,0;1.2425,-2.5275,0;

Duplicates CHEMBL110660_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110660_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110660_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110660_p7.sdf

Formula	C₁₄H₁₂F₃N₄O₃S
MW	373.33
InChIKey	JVFRGAMMYBLUIA-DLVYBBJFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	4.4972
PSA	115.29
MR	80.9861
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.61211
PM7_Total_Energy_ev	-5076.86368
PM7_Electronic_Energy_ev	-33374.28446
PM7_Dipole_Debye	9.68071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.25
PM7_LUMO_Energy_ev	-5.351
PM7_COSMO_Area_square_ang	344.18
PM7_COSMO_Volue_cubic_ang	379.7
PM7_Electron_Affinity_ev	5.351
PM7_Ionization_Energy_ev	13.25
PM7_Energy_Gap_ev	7.899
PM7_Global_Hardness_ev	3.9495
PM7_Global_Softness_ev	0.253196607165464
PM7_Chemical_Potential_ev	-9.3005
PM7_Electronigativity_ev	9.3005
PM7_Back_Donation_Energy_ev	-0.987375
PM7_Electrophilicity_ev	10.950664672743386
OPENEYE_Name	4-[2-(5-methylisoxazol-3-yl)-4-(trifluoromethyl)imidazol-3-ium-1-yl]benzenesulfonamide
SMILES	c1cc(ccc1n2cc([nH+]c2c3cc(on3)C)C(F)(F)F)S(=O)(=O)N
Canonical_SMILES	Cc1onc(c1)c1[nH]c(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)/p+1/fC14H12F3N4O3S/h19H,18H2/q+1
InChI_3D	1S/C14H12F3N4O3S/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/h2-7,19H,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:37nCCCCCCCCCCCCCCNN+NNOOOFFFSHHHHHHHHHHHH/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;s16;/rC:3.2102,.302,0;4.6128,-.7192,0;3.8019,1.1147,0;5.2045,.0934,0;;3.3396,-2.3715,0;3.6187,-.6108,0;4.802,1.0145,0;1.0015,0,0;2.5291,-2.9573,0;-.3065,.9518,0;2.0284,-1.417,0;-1.2577,1.2604,0;2.5296,-3.9573,0;1.3133,.9518,0;1.7178,-2.3722,0;3.03,-1.4192,0;5.9792,2.6313,0;4.5822,2.4115,0;6.199,1.2343,0;.5008,1.5426,0;3.5296,-3.9568,0;1.5296,-3.9578,0;2.5301,-4.9573,0;5.3906,1.8229,0;2.7129,.3541,0;4.815,-1.1765,0;3.5976,1.571,0;5.7015,.0392,0;-.2944,-.4041,0;3.815,-2.5266,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;5.7763,3.0883,0;6.4764,2.5785,0;1.2425,-2.5275,0;
Duplicates	CHEMBL110660_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110660_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110660_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110660_p7.sdf