CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110145_p7 (10943)

Formula C₁₆H₁₄F₃N₄O₂S

MW 383.37

InChIKey JPWKLILKLRXARO-QMYZSSHMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 4.9042

PSA 102.15

MR 88.7201

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.49407

PM7_Total_Energy_ev -5056.07929

PM7_Electronic_Energy_ev -35175.02147

PM7_Dipole_Debye 6.73586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.368

PM7_LUMO_Energy_ev -5.087

PM7_COSMO_Area_square_ang 348.07

PM7_COSMO_Volue_cubic_ang 401.86

PM7_Electron_Affinity_ev 5.087

PM7_Ionization_Energy_ev 13.368

PM7_Energy_Gap_ev 8.281

PM7_Global_Hardness_ev 4.1405

PM7_Global_Softness_ev 0.24151672503320856

PM7_Chemical_Potential_ev -9.2275

PM7_Electronigativity_ev 9.2275

PM7_Back_Donation_Energy_ev -1.035125

PM7_Electrophilicity_ev 10.28218285835044

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

SMILES c1cc(c(nc1)C)c2[nH+]c(cn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F

Canonical_SMILES Cc1ncccc1c1[nH]c(cn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F

InChI 1/C16H13F3N4O2S/c1-10-13(3-2-8-21-10)15-22-14(16(17,18)19)9-23(15)11-4-6-12(7-5-11)26(20,24)25/h2-9H,1H3,(H2,20,24,25)/p+1/fC16H14F3N4O2S/h22H,20H2/q+1

InChI_3D 1S/C16H14F3N4O2S/c1-10-13(3-2-8-21-10)15-22-14(16(17,18)19)9-23(15)11-4-6-12(7-5-11)26(20,24)25/h2-9,22H,1H3,(H2,20,24,25)

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,8,13,10,11,9,12,14,16,23,24,25,20,17,18,19,21,22,26/E:(4,5)(6,7)(17,18,19)(24,25)/F:m/E:m/CRV:26.6/rA:40nCCCCCCCCCCCCCCCCNN+NNOOFFFSHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2;s3d4;s5d6;d8;d9;s9;s13;s12;d7s13;s12d14;s8s10s14;;;;s16;s16;s16;s11s20d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s20;s20;s18;/rC:-.8675,.4975,0;;.7921,-1.7305,0;1.9509,-3.0217,0;.044,-2.4019,0;1.2028,-3.6931,0;-.8675,1.5027,0;3.4649,-1.5868,0;.8675,.4975,0;1.7417,-2.0438,0;.2455,-3.3866,0;3.965,-.7208,0;.8675,1.5027,0;2.3818,-.3797,0;2.3856,2.3732,0;4.9599,-.6194,0;0,2.0104,0;3.3004,.0266,0;2.486,-1.3759,0;-1.2429,-4.7224,0;-1.1666,-3.3103,0;.1692,-4.7987,0;5.0613,-1.6143,0;4.8585,.3754,0;5.9547,-.5181,0;-.4987,-4.0545,0;-1.3001,.2469,0;0,-.5,0;.6896,-1.2411,0;2.4264,-3.1763,0;-.4308,-2.2452,0;1.3074,-4.182,0;-1.3012,1.7514,0;3.6676,-2.0439,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-1.7182,-4.5671,0;-1.1398,-5.2117,0;3.4064,.5153,0;

Duplicates CHEMBL110145_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110145_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110145_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110145_p7.sdf

Formula	C₁₆H₁₄F₃N₄O₂S
MW	383.37
InChIKey	JPWKLILKLRXARO-QMYZSSHMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	4.9042
PSA	102.15
MR	88.7201
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.49407
PM7_Total_Energy_ev	-5056.07929
PM7_Electronic_Energy_ev	-35175.02147
PM7_Dipole_Debye	6.73586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.368
PM7_LUMO_Energy_ev	-5.087
PM7_COSMO_Area_square_ang	348.07
PM7_COSMO_Volue_cubic_ang	401.86
PM7_Electron_Affinity_ev	5.087
PM7_Ionization_Energy_ev	13.368
PM7_Energy_Gap_ev	8.281
PM7_Global_Hardness_ev	4.1405
PM7_Global_Softness_ev	0.24151672503320856
PM7_Chemical_Potential_ev	-9.2275
PM7_Electronigativity_ev	9.2275
PM7_Back_Donation_Energy_ev	-1.035125
PM7_Electrophilicity_ev	10.28218285835044
OPENEYE_Name	4-[2-(2-methyl-3-pyridyl)-4-(trifluoromethyl)imidazol-3-ium-1-yl]benzenesulfonamide
SMILES	c1cc(c(nc1)C)c2[nH+]c(cn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F
Canonical_SMILES	Cc1ncccc1c1[nH]c(cn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F
InChI	1/C16H13F3N4O2S/c1-10-13(3-2-8-21-10)15-22-14(16(17,18)19)9-23(15)11-4-6-12(7-5-11)26(20,24)25/h2-9H,1H3,(H2,20,24,25)/p+1/fC16H14F3N4O2S/h22H,20H2/q+1
InChI_3D	1S/C16H14F3N4O2S/c1-10-13(3-2-8-21-10)15-22-14(16(17,18)19)9-23(15)11-4-6-12(7-5-11)26(20,24)25/h2-9,22H,1H3,(H2,20,24,25)
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,8,13,10,11,9,12,14,16,23,24,25,20,17,18,19,21,22,26/E:(4,5)(6,7)(17,18,19)(24,25)/F:m/E:m/CRV:26.6/rA:40nCCCCCCCCCCCCCCCCNN+NNOOFFFSHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2;s3d4;s5d6;d8;d9;s9;s13;s12;d7s13;s12d14;s8s10s14;;;;s16;s16;s16;s11s20d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s20;s20;s18;/rC:-.8675,.4975,0;;.7921,-1.7305,0;1.9509,-3.0217,0;.044,-2.4019,0;1.2028,-3.6931,0;-.8675,1.5027,0;3.4649,-1.5868,0;.8675,.4975,0;1.7417,-2.0438,0;.2455,-3.3866,0;3.965,-.7208,0;.8675,1.5027,0;2.3818,-.3797,0;2.3856,2.3732,0;4.9599,-.6194,0;0,2.0104,0;3.3004,.0266,0;2.486,-1.3759,0;-1.2429,-4.7224,0;-1.1666,-3.3103,0;.1692,-4.7987,0;5.0613,-1.6143,0;4.8585,.3754,0;5.9547,-.5181,0;-.4987,-4.0545,0;-1.3001,.2469,0;0,-.5,0;.6896,-1.2411,0;2.4264,-3.1763,0;-.4308,-2.2452,0;1.3074,-4.182,0;-1.3012,1.7514,0;3.6676,-2.0439,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-1.7182,-4.5671,0;-1.1398,-5.2117,0;3.4064,.5153,0;
Duplicates	CHEMBL110145_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110145_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110145_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110145_p7.sdf