CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108939 (9568)

Formula C₂₁H₁₉F₃N₂O₄S

MW 452.45

InChIKey ALMACYDZFBMGOR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 5.862

PSA 77.11

MR 109.901

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.73556

PM7_Total_Energy_ev -5961.78129

PM7_Electronic_Energy_ev -47708.97459

PM7_Dipole_Debye 8.49007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.197

PM7_LUMO_Energy_ev -0.728

PM7_COSMO_Area_square_ang 390.32

PM7_COSMO_Volue_cubic_ang 496.58

PM7_Electron_Affinity_ev 0.728

PM7_Ionization_Energy_ev 9.197

PM7_Energy_Gap_ev 8.469

PM7_Global_Hardness_ev 4.2345

PM7_Global_Softness_ev 0.2361553902467824

PM7_Chemical_Potential_ev -4.9625

PM7_Electronigativity_ev 4.9625

PM7_Back_Donation_Energy_ev -1.058625

PM7_Electrophilicity_ev 2.9078292891722755

OPENEYE_Name 2,2,2-trifluoro-~{N}-[4-(2-methoxyphenoxy)phenyl]-~{N}-(3-pyridylmethyl)ethanesulfonamide

SMILES c1ccc(c(c1)Oc2ccc(cc2)N(Cc3cccnc3)S(=O)(=O)CC(F)(F)F)OC

Canonical_SMILES COc1ccccc1Oc1ccc(cc1)N(S(=O)(=O)CC(F)(F)F)Cc1cccnc1

InChI 1/C21H19F3N2O4S/c1-29-19-6-2-3-7-20(19)30-18-10-8-17(9-11-18)26(14-16-5-4-12-25-13-16)31(27,28)15-21(22,23)24/h2-13H,14-15H2,1H3

InChI_3D 1S/C21H19F3N2O4S/c1-29-19-6-2-3-7-20(19)30-18-10-8-17(9-11-18)26(14-16-5-4-12-25-13-16)31(27,28)15-21(22,23)24/h2-13H,14-15H2,1H3

AuxInfo 1/0/N:18,2,1,3,4,8,7,5,6,9,10,11,12,19,20,13,14,15,17,16,21,28,29,30,22,23,24,25,27,26,31/E:(8,9)(10,11)(22,23,24)(27,28)/CRV:31.6/rA:50cCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2;d5;s6;s3;;s4d12;s5d6;s9d10;d7;d8s16;;s13;;s20;d11s12;s14s19;;;s15s16;s17s18;s21;s21;s21;s20s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s18;s19;s19;s20;s20;/rC:-.0096,-5.0064,0;-.0169,-6.0064,0;-.8675,.4975,0;;1.7284,-2.0013,0;3.4634,-2.0038,0;.8572,-4.5077,0;.8514,-6.5129,0;1.727,-3.0065,0;3.462,-3.009,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.5966,-1.505,0;2.5937,-3.5154,0;1.7255,-5.0142,0;1.727,-6.0193,0;2.5865,-7.5231,0;1.7328,-.0038,0;4.3316,.4925,0;5.1983,.9912,0;0,2.0104,0;2.5981,-.505,0;3.9636,-.873,0;2.9661,.8605,0;2.5923,-4.5154,0;2.5909,-6.5231,0;4.6996,1.858,0;5.6971,.1245,0;6.0651,1.49,0;3.4648,-.0063,0;-.4415,-4.7545,0;-.4513,-6.2539,0;-1.3001,.2469,0;0,-.5,0;1.2961,-1.75,0;3.8964,-1.7538,0;.8587,-4.0077,0;.8478,-7.0129,0;1.2929,-3.2545,0;3.8954,-3.2583,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0865,-7.5209,0;3.0864,-7.5253,0;2.5843,-8.0231,0;1.9834,.4289,0;1.4822,-.4364,0;4.581,.0591,0;4.0822,.9259,0;

Duplicates CHEMBL108939

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108939.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108939.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108939.sdf

Formula	C₂₁H₁₉F₃N₂O₄S
MW	452.45
InChIKey	ALMACYDZFBMGOR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	5.862
PSA	77.11
MR	109.901
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.73556
PM7_Total_Energy_ev	-5961.78129
PM7_Electronic_Energy_ev	-47708.97459
PM7_Dipole_Debye	8.49007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.197
PM7_LUMO_Energy_ev	-0.728
PM7_COSMO_Area_square_ang	390.32
PM7_COSMO_Volue_cubic_ang	496.58
PM7_Electron_Affinity_ev	0.728
PM7_Ionization_Energy_ev	9.197
PM7_Energy_Gap_ev	8.469
PM7_Global_Hardness_ev	4.2345
PM7_Global_Softness_ev	0.2361553902467824
PM7_Chemical_Potential_ev	-4.9625
PM7_Electronigativity_ev	4.9625
PM7_Back_Donation_Energy_ev	-1.058625
PM7_Electrophilicity_ev	2.9078292891722755
OPENEYE_Name	2,2,2-trifluoro-~{N}-[4-(2-methoxyphenoxy)phenyl]-~{N}-(3-pyridylmethyl)ethanesulfonamide
SMILES	c1ccc(c(c1)Oc2ccc(cc2)N(Cc3cccnc3)S(=O)(=O)CC(F)(F)F)OC
Canonical_SMILES	COc1ccccc1Oc1ccc(cc1)N(S(=O)(=O)CC(F)(F)F)Cc1cccnc1
InChI	1/C21H19F3N2O4S/c1-29-19-6-2-3-7-20(19)30-18-10-8-17(9-11-18)26(14-16-5-4-12-25-13-16)31(27,28)15-21(22,23)24/h2-13H,14-15H2,1H3
InChI_3D	1S/C21H19F3N2O4S/c1-29-19-6-2-3-7-20(19)30-18-10-8-17(9-11-18)26(14-16-5-4-12-25-13-16)31(27,28)15-21(22,23)24/h2-13H,14-15H2,1H3
AuxInfo	1/0/N:18,2,1,3,4,8,7,5,6,9,10,11,12,19,20,13,14,15,17,16,21,28,29,30,22,23,24,25,27,26,31/E:(8,9)(10,11)(22,23,24)(27,28)/CRV:31.6/rA:50cCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFSHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2;d5;s6;s3;;s4d12;s5d6;s9d10;d7;d8s16;;s13;;s20;d11s12;s14s19;;;s15s16;s17s18;s21;s21;s21;s20s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s18;s19;s19;s20;s20;/rC:-.0096,-5.0064,0;-.0169,-6.0064,0;-.8675,.4975,0;;1.7284,-2.0013,0;3.4634,-2.0038,0;.8572,-4.5077,0;.8514,-6.5129,0;1.727,-3.0065,0;3.462,-3.009,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.5966,-1.505,0;2.5937,-3.5154,0;1.7255,-5.0142,0;1.727,-6.0193,0;2.5865,-7.5231,0;1.7328,-.0038,0;4.3316,.4925,0;5.1983,.9912,0;0,2.0104,0;2.5981,-.505,0;3.9636,-.873,0;2.9661,.8605,0;2.5923,-4.5154,0;2.5909,-6.5231,0;4.6996,1.858,0;5.6971,.1245,0;6.0651,1.49,0;3.4648,-.0063,0;-.4415,-4.7545,0;-.4513,-6.2539,0;-1.3001,.2469,0;0,-.5,0;1.2961,-1.75,0;3.8964,-1.7538,0;.8587,-4.0077,0;.8478,-7.0129,0;1.2929,-3.2545,0;3.8954,-3.2583,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0865,-7.5209,0;3.0864,-7.5253,0;2.5843,-8.0231,0;1.9834,.4289,0;1.4822,-.4364,0;4.581,.0591,0;4.0822,.9259,0;
Duplicates	CHEMBL108939
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108939.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108939.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108939.sdf