CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106151_p0 (6459)

Formula C₁₇H₁₄F₃N₃O₃S

MW 397.38

InChIKey CIMZKNZIVLVJNK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 4.446

PSA 82.46

MR 91.383

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.70307

PM7_Total_Energy_ev -5294.39236

PM7_Electronic_Energy_ev -36508.23886

PM7_Dipole_Debye 6.34015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.755

PM7_LUMO_Energy_ev -1.537

PM7_COSMO_Area_square_ang 372.09

PM7_COSMO_Volue_cubic_ang 416.36

PM7_Electron_Affinity_ev 1.537

PM7_Ionization_Energy_ev 9.755

PM7_Energy_Gap_ev 8.218

PM7_Global_Hardness_ev 4.109

PM7_Global_Softness_ev 0.2433682161109759

PM7_Chemical_Potential_ev -5.646

PM7_Electronigativity_ev 5.646

PM7_Back_Donation_Energy_ev -1.02725

PM7_Electrophilicity_ev 3.878962764662935

OPENEYE_Name 2-methoxy-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]pyridine

SMILES c1cc(ncc1c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F)OC

Canonical_SMILES COc1ccc(cn1)c1nc(cn1c1ccc(cc1)S(=O)(=O)C)C(F)(F)F

InChI 1/C17H14F3N3O3S/c1-26-15-8-3-11(9-21-15)16-22-14(17(18,19)20)10-23(16)12-4-6-13(7-5-12)27(2,24)25/h3-10H,1-2H3

InChI_3D 1S/C17H14F3N3O3S/c1-26-15-8-3-11(9-21-15)16-22-14(17(18,19)20)10-23(16)12-4-6-13(7-5-12)27(2,24)25/h3-10H,1-2H3

AuxInfo 1/0/N:15,16,1,2,3,4,5,6,7,8,9,10,11,12,13,14,17,24,25,26,18,19,20,21,22,23,27/E:(4,5)(6,7)(18,19,20)(24,25)/CRV:27.6/rA:41nCCCCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;s1d7;s2d3;s4d5;d8;s6;s9;;;s12;s7d13;s12d14;s8s10s14;;;s13s15;s17;s17;s17;s11s16d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;/rC:;4.4658,1.306,0;2.7703,1.6741,0;4.679,2.2884,0;2.9835,2.6564,0;-.8675,.4975,0;.8675,1.5027,0;3.965,-.7208,0;.8675,.4975,0;3.5125,1.0039,0;3.9389,2.9685,0;3.4649,-1.5868,0;-.8675,1.5027,0;2.3818,-.3797,0;-2.3886,3.3732,0;4.3632,4.923,0;3.8703,-2.501,0;0,2.0104,0;2.486,-1.3759,0;3.3004,.0266,0;3.1738,4.1579,0;5.1283,3.7336,0;-2.3856,2.3732,0;2.9562,-2.9064,0;4.7845,-2.0955,0;4.2757,-3.4151,0;4.1511,3.9458,0;0,-.5,0;4.8354,.9693,0;2.2943,1.5209,0;5.1556,2.4394,0;2.6124,2.9915,0;-1.3001,.2469,0;1.3012,1.7514,0;4.4625,-.6701,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;3.8746,5.0291,0;4.8518,4.817,0;4.4692,5.4116,0;

Duplicates CHEMBL106151_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106151_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106151_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106151_p0.sdf

Formula	C₁₇H₁₄F₃N₃O₃S
MW	397.38
InChIKey	CIMZKNZIVLVJNK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	4.446
PSA	82.46
MR	91.383
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.70307
PM7_Total_Energy_ev	-5294.39236
PM7_Electronic_Energy_ev	-36508.23886
PM7_Dipole_Debye	6.34015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.755
PM7_LUMO_Energy_ev	-1.537
PM7_COSMO_Area_square_ang	372.09
PM7_COSMO_Volue_cubic_ang	416.36
PM7_Electron_Affinity_ev	1.537
PM7_Ionization_Energy_ev	9.755
PM7_Energy_Gap_ev	8.218
PM7_Global_Hardness_ev	4.109
PM7_Global_Softness_ev	0.2433682161109759
PM7_Chemical_Potential_ev	-5.646
PM7_Electronigativity_ev	5.646
PM7_Back_Donation_Energy_ev	-1.02725
PM7_Electrophilicity_ev	3.878962764662935
OPENEYE_Name	2-methoxy-5-[1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazol-2-yl]pyridine
SMILES	c1cc(ncc1c2nc(cn2c3ccc(cc3)S(=O)(=O)C)C(F)(F)F)OC
Canonical_SMILES	COc1ccc(cn1)c1nc(cn1c1ccc(cc1)S(=O)(=O)C)C(F)(F)F
InChI	1/C17H14F3N3O3S/c1-26-15-8-3-11(9-21-15)16-22-14(17(18,19)20)10-23(16)12-4-6-13(7-5-12)27(2,24)25/h3-10H,1-2H3
InChI_3D	1S/C17H14F3N3O3S/c1-26-15-8-3-11(9-21-15)16-22-14(17(18,19)20)10-23(16)12-4-6-13(7-5-12)27(2,24)25/h3-10H,1-2H3
AuxInfo	1/0/N:15,16,1,2,3,4,5,6,7,8,9,10,11,12,13,14,17,24,25,26,18,19,20,21,22,23,27/E:(4,5)(6,7)(18,19,20)(24,25)/CRV:27.6/rA:41nCCCCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;s1d7;s2d3;s4d5;d8;s6;s9;;;s12;s7d13;s12d14;s8s10s14;;;s13s15;s17;s17;s17;s11s16d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;/rC:;4.4658,1.306,0;2.7703,1.6741,0;4.679,2.2884,0;2.9835,2.6564,0;-.8675,.4975,0;.8675,1.5027,0;3.965,-.7208,0;.8675,.4975,0;3.5125,1.0039,0;3.9389,2.9685,0;3.4649,-1.5868,0;-.8675,1.5027,0;2.3818,-.3797,0;-2.3886,3.3732,0;4.3632,4.923,0;3.8703,-2.501,0;0,2.0104,0;2.486,-1.3759,0;3.3004,.0266,0;3.1738,4.1579,0;5.1283,3.7336,0;-2.3856,2.3732,0;2.9562,-2.9064,0;4.7845,-2.0955,0;4.2757,-3.4151,0;4.1511,3.9458,0;0,-.5,0;4.8354,.9693,0;2.2943,1.5209,0;5.1556,2.4394,0;2.6124,2.9915,0;-1.3001,.2469,0;1.3012,1.7514,0;4.4625,-.6701,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;3.8746,5.0291,0;4.8518,4.817,0;4.4692,5.4116,0;
Duplicates	CHEMBL106151_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106151_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106151_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106151_p0.sdf