CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104260 (4417)

Formula C₁₅H₁₂F₆N₂O₃S

MW 414.33

InChIKey WOJSDTUHUDWEKT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 4.9597

PSA 67.88

MR 83.576

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -364.75849

PM7_Total_Energy_ev -6233.63525

PM7_Electronic_Energy_ev -42074.34782

PM7_Dipole_Debye 8.37048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.904

PM7_LUMO_Energy_ev -0.702

PM7_COSMO_Area_square_ang 341.73

PM7_COSMO_Volue_cubic_ang 412.11

PM7_Electron_Affinity_ev 0.702

PM7_Ionization_Energy_ev 9.904

PM7_Energy_Gap_ev 9.202

PM7_Global_Hardness_ev 4.601

PM7_Global_Softness_ev 0.21734405564007825

PM7_Chemical_Potential_ev -5.303

PM7_Electronigativity_ev 5.303

PM7_Back_Donation_Energy_ev -1.15025

PM7_Electrophilicity_ev 3.0560540099978266

OPENEYE_Name 2,2,2-trifluoro-~{N}-(3-pyridylmethyl)-~{N}-[3-(trifluoromethoxy)phenyl]ethanesulfonamide

SMILES c1cc(cc(c1)OC(F)(F)F)N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F

Canonical_SMILES FC(CS(=O)(=O)N(c1cccc(c1)OC(F)(F)F)Cc1cccnc1)(F)F

InChI 1/C15H12F6N2O3S/c16-14(17,18)10-27(24,25)23(9-11-3-2-6-22-8-11)12-4-1-5-13(7-12)26-15(19,20)21/h1-8H,9-10H2

InChI_3D 1S/C15H12F6N2O3S/c16-14(17,18)10-27(24,25)23(9-11-3-2-6-22-8-11)12-4-1-5-13(7-12)26-15(19,20)21/h1-8H,9-10H2

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,12,13,9,10,11,14,15,21,22,23,24,25,26,16,17,18,19,20,27/E:(16,17,18)(19,20,21)(24,25)/CRV:27.6/rA:39cCCCCCCCCCCCCCCCNNOOOFFFFFFSHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;;s3d8;s4d6;d5s6;s9;;s13;;d7s8;s10s12;;;s11s15;s14;s14;s14;s15;s15;s15;s13s17d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;/rC:3.4631,-3.7576,0;-.8675,.4975,0;;3.4602,-2.7575,0;2.5925,-4.2602,0;1.725,-2.7576,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.5956,-2.255,0;1.7191,-3.7627,0;1.7328,-.0038,0;4.3316,.4925,0;5.1983,.9912,0;.2036,-5.6377,0;0,2.0104,0;2.5981,-.505,0;3.9636,-.873,0;2.9661,.8605,0;.2036,-4.6377,0;4.6996,1.858,0;5.6971,.1245,0;6.0651,1.49,0;1.2036,-5.6377,0;-.7964,-5.6377,0;.2036,-6.6377,0;3.4648,-.0063,0;3.8964,-4.0069,0;-1.3001,.2469,0;0,-.5,0;3.8932,-2.5075,0;2.594,-4.7602,0;1.2928,-2.5063,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;4.581,.0591,0;4.0822,.9259,0;

Duplicates CHEMBL104260

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104260.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104260.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104260.sdf

Formula	C₁₅H₁₂F₆N₂O₃S
MW	414.33
InChIKey	WOJSDTUHUDWEKT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	4.9597
PSA	67.88
MR	83.576
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-364.75849
PM7_Total_Energy_ev	-6233.63525
PM7_Electronic_Energy_ev	-42074.34782
PM7_Dipole_Debye	8.37048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.904
PM7_LUMO_Energy_ev	-0.702
PM7_COSMO_Area_square_ang	341.73
PM7_COSMO_Volue_cubic_ang	412.11
PM7_Electron_Affinity_ev	0.702
PM7_Ionization_Energy_ev	9.904
PM7_Energy_Gap_ev	9.202
PM7_Global_Hardness_ev	4.601
PM7_Global_Softness_ev	0.21734405564007825
PM7_Chemical_Potential_ev	-5.303
PM7_Electronigativity_ev	5.303
PM7_Back_Donation_Energy_ev	-1.15025
PM7_Electrophilicity_ev	3.0560540099978266
OPENEYE_Name	2,2,2-trifluoro-~{N}-(3-pyridylmethyl)-~{N}-[3-(trifluoromethoxy)phenyl]ethanesulfonamide
SMILES	c1cc(cc(c1)OC(F)(F)F)N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F
Canonical_SMILES	FC(CS(=O)(=O)N(c1cccc(c1)OC(F)(F)F)Cc1cccnc1)(F)F
InChI	1/C15H12F6N2O3S/c16-14(17,18)10-27(24,25)23(9-11-3-2-6-22-8-11)12-4-1-5-13(7-12)26-15(19,20)21/h1-8H,9-10H2
InChI_3D	1S/C15H12F6N2O3S/c16-14(17,18)10-27(24,25)23(9-11-3-2-6-22-8-11)12-4-1-5-13(7-12)26-15(19,20)21/h1-8H,9-10H2
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,12,13,9,10,11,14,15,21,22,23,24,25,26,16,17,18,19,20,27/E:(16,17,18)(19,20,21)(24,25)/CRV:27.6/rA:39cCCCCCCCCCCCCCCCNNOOOFFFFFFSHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;;s3d8;s4d6;d5s6;s9;;s13;;d7s8;s10s12;;;s11s15;s14;s14;s14;s15;s15;s15;s13s17d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;/rC:3.4631,-3.7576,0;-.8675,.4975,0;;3.4602,-2.7575,0;2.5925,-4.2602,0;1.725,-2.7576,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.5956,-2.255,0;1.7191,-3.7627,0;1.7328,-.0038,0;4.3316,.4925,0;5.1983,.9912,0;.2036,-5.6377,0;0,2.0104,0;2.5981,-.505,0;3.9636,-.873,0;2.9661,.8605,0;.2036,-4.6377,0;4.6996,1.858,0;5.6971,.1245,0;6.0651,1.49,0;1.2036,-5.6377,0;-.7964,-5.6377,0;.2036,-6.6377,0;3.4648,-.0063,0;3.8964,-4.0069,0;-1.3001,.2469,0;0,-.5,0;3.8932,-2.5075,0;2.594,-4.7602,0;1.2928,-2.5063,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;4.581,.0591,0;4.0822,.9259,0;
Duplicates	CHEMBL104260
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104260.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104260.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104260.sdf