CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110145_p0 (10942)

Formula C₁₆H₁₃F₃N₄O₂S

MW 382.36

InChIKey JPWKLILKLRXARO-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 41

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 2.19

logP 4.69

PSA 99.25

MR 87.7574

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.55714

PM7_Total_Energy_ev -5049.36104

PM7_Electronic_Energy_ev -34679.07264

PM7_Dipole_Debye 6.03875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.008

PM7_LUMO_Energy_ev -1.525

PM7_COSMO_Area_square_ang 351.53

PM7_COSMO_Volue_cubic_ang 401.48

PM7_Electron_Affinity_ev 1.525

PM7_Ionization_Energy_ev 10.008

PM7_Energy_Gap_ev 8.483

PM7_Global_Hardness_ev 4.2415

PM7_Global_Softness_ev 0.23576564894494872

PM7_Chemical_Potential_ev -5.7665

PM7_Electronigativity_ev 5.7665

PM7_Back_Donation_Energy_ev -1.060375

PM7_Electrophilicity_ev 3.9199012436637983

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

SMILES c1cc(c(nc1)C)c2nc(cn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F

Canonical_SMILES Cc1ncccc1c1nc(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)/f/h20H2

InChI_3D 1S/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)

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:39nCCCCCCCCCCCCCCCCNNNNOOFFFSHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;1.9562,-3.0261,0;.7935,-1.7384,0;1.2101,-3.6998,0;.0474,-2.4121,0;-.8675,1.5027,0;3.4654,-1.5834,0;.8675,.4975,0;1.7441,-2.0489,0;.2519,-3.3962,0;3.9678,-.7188,0;.8675,1.5027,0;2.3818,-.3797,0;2.3856,2.3732,0;4.9624,-.6157,0;0,2.0104,0;3.2978,.0255,0;2.4863,-1.3787,0;-1.2325,-4.7365,0;.1799,-4.8086,0;-1.1604,-3.3242,0;4.8594,.379,0;5.0655,-1.6104,0;5.9571,-.5126,0;-.4903,-4.0664,0;-1.3001,.2469,0;0,-.5,0;2.4322,-3.1793,0;.6895,-1.2493,0;1.3162,-4.1884,0;-.4279,-2.2568,0;-1.3012,1.7514,0;3.6688,-2.0401,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-1.1278,-5.2255,0;-1.7082,-4.5827,0;

Duplicates CHEMBL110145_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110145_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110145_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110145_p0.sdf

Formula	C₁₆H₁₃F₃N₄O₂S
MW	382.36
InChIKey	JPWKLILKLRXARO-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	41
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	2.19
logP	4.69
PSA	99.25
MR	87.7574
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.55714
PM7_Total_Energy_ev	-5049.36104
PM7_Electronic_Energy_ev	-34679.07264
PM7_Dipole_Debye	6.03875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.008
PM7_LUMO_Energy_ev	-1.525
PM7_COSMO_Area_square_ang	351.53
PM7_COSMO_Volue_cubic_ang	401.48
PM7_Electron_Affinity_ev	1.525
PM7_Ionization_Energy_ev	10.008
PM7_Energy_Gap_ev	8.483
PM7_Global_Hardness_ev	4.2415
PM7_Global_Softness_ev	0.23576564894494872
PM7_Chemical_Potential_ev	-5.7665
PM7_Electronigativity_ev	5.7665
PM7_Back_Donation_Energy_ev	-1.060375
PM7_Electrophilicity_ev	3.9199012436637983
OPENEYE_Name	4-[2-(2-methyl-3-pyridyl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide
SMILES	c1cc(c(nc1)C)c2nc(cn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F
Canonical_SMILES	Cc1ncccc1c1nc(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)/f/h20H2
InChI_3D	1S/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)
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:39nCCCCCCCCCCCCCCCCNNNNOOFFFSHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;1.9562,-3.0261,0;.7935,-1.7384,0;1.2101,-3.6998,0;.0474,-2.4121,0;-.8675,1.5027,0;3.4654,-1.5834,0;.8675,.4975,0;1.7441,-2.0489,0;.2519,-3.3962,0;3.9678,-.7188,0;.8675,1.5027,0;2.3818,-.3797,0;2.3856,2.3732,0;4.9624,-.6157,0;0,2.0104,0;3.2978,.0255,0;2.4863,-1.3787,0;-1.2325,-4.7365,0;.1799,-4.8086,0;-1.1604,-3.3242,0;4.8594,.379,0;5.0655,-1.6104,0;5.9571,-.5126,0;-.4903,-4.0664,0;-1.3001,.2469,0;0,-.5,0;2.4322,-3.1793,0;.6895,-1.2493,0;1.3162,-4.1884,0;-.4279,-2.2568,0;-1.3012,1.7514,0;3.6688,-2.0401,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-1.1278,-5.2255,0;-1.7082,-4.5827,0;
Duplicates	CHEMBL110145_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110145_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110145_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110145_p0.sdf