CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107114 (7561)

Formula C₂₀H₂₃F₃N₂O₃S

MW 428.47

InChIKey NLJIBRZHMWGSMN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

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 4.52

logP 5.7726

PSA 67.88

MR 105.306

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.72012

PM7_Total_Energy_ev -5599.23271

PM7_Electronic_Energy_ev -44536.33206

PM7_Dipole_Debye 8.08307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.446

PM7_LUMO_Energy_ev -0.605

PM7_COSMO_Area_square_ang 392.89

PM7_COSMO_Volue_cubic_ang 477.85

PM7_Electron_Affinity_ev 0.605

PM7_Ionization_Energy_ev 9.446

PM7_Energy_Gap_ev 8.841

PM7_Global_Hardness_ev 4.4205

PM7_Global_Softness_ev 0.22621875353466803

PM7_Chemical_Potential_ev -5.0255

PM7_Electronigativity_ev 5.0255

PM7_Back_Donation_Energy_ev -1.105125

PM7_Electrophilicity_ev 2.8566508596312636

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

SMILES c1cc(cc(c1)OC2CCCCC2)N(Cc3cccnc3)S(=O)(=O)CC(F)(F)F

Canonical_SMILES FC(CS(=O)(=O)N(c1cccc(c1)OC1CCCCC1)Cc1cccnc1)(F)F

InChI 1/C20H23F3N2O3S/c21-20(22,23)15-29(26,27)25(14-16-6-5-11-24-13-16)17-7-4-10-19(12-17)28-18-8-2-1-3-9-18/h4-7,10-13,18H,1-3,8-9,14-15H2

InChI_3D 1S/C20H23F3N2O3S/c21-20(22,23)15-29(26,27)25(14-16-6-5-11-24-13-16)17-7-4-10-19(12-17)28-18-8-2-1-3-9-18/h4-7,10-13,18H,1-3,8-9,14-15H2

AuxInfo 1/0/N:12,13,14,1,2,3,4,15,16,5,7,6,8,18,19,9,10,17,11,20,26,27,28,21,22,23,24,25,29/E:(2,3)(8,9)(21,22,23)(26,27)/CRV:29.6/rA:52cCCCCCCCCCCCCCCCCCCCCNNOOOFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;;s3d8;s4d6;d5s6;;s12;s12;s13;s14;s15s16;s9;;s19;d7s8;s10s18;;;s11s17;s20;s20;s20;s19s22d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;/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;-.4422,-7.5502,0;-.7851,-6.6108,0;.5418,-7.7287,0;-.1375,-5.8421,0;1.1894,-6.9599,0;.8531,-6.0127,0;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;.8531,-4.2627,0;4.6996,1.858,0;5.6971,.1245,0;6.0651,1.49,0;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;-.4437,-8.0502,0;-.9347,-7.6366,0;-1.2181,-6.8608,0;-1.1061,-6.2275,0;.9741,-7.98,0;.3689,-8.1979,0;-.5705,-5.5921,0;.0326,-5.3719,0;1.6239,-6.7125,0;1.5093,-7.3442,0;1.3458,-5.9279,0;1.9834,.4289,0;1.4822,-.4364,0;4.581,.0591,0;4.0822,.9259,0;

Duplicates CHEMBL107114

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107114.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107114.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107114.sdf

Formula	C₂₀H₂₃F₃N₂O₃S
MW	428.47
InChIKey	NLJIBRZHMWGSMN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
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	4.52
logP	5.7726
PSA	67.88
MR	105.306
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.72012
PM7_Total_Energy_ev	-5599.23271
PM7_Electronic_Energy_ev	-44536.33206
PM7_Dipole_Debye	8.08307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.446
PM7_LUMO_Energy_ev	-0.605
PM7_COSMO_Area_square_ang	392.89
PM7_COSMO_Volue_cubic_ang	477.85
PM7_Electron_Affinity_ev	0.605
PM7_Ionization_Energy_ev	9.446
PM7_Energy_Gap_ev	8.841
PM7_Global_Hardness_ev	4.4205
PM7_Global_Softness_ev	0.22621875353466803
PM7_Chemical_Potential_ev	-5.0255
PM7_Electronigativity_ev	5.0255
PM7_Back_Donation_Energy_ev	-1.105125
PM7_Electrophilicity_ev	2.8566508596312636
OPENEYE_Name	~{N}-[3-(cyclohexoxy)phenyl]-2,2,2-trifluoro-~{N}-(3-pyridylmethyl)ethanesulfonamide
SMILES	c1cc(cc(c1)OC2CCCCC2)N(Cc3cccnc3)S(=O)(=O)CC(F)(F)F
Canonical_SMILES	FC(CS(=O)(=O)N(c1cccc(c1)OC1CCCCC1)Cc1cccnc1)(F)F
InChI	1/C20H23F3N2O3S/c21-20(22,23)15-29(26,27)25(14-16-6-5-11-24-13-16)17-7-4-10-19(12-17)28-18-8-2-1-3-9-18/h4-7,10-13,18H,1-3,8-9,14-15H2
InChI_3D	1S/C20H23F3N2O3S/c21-20(22,23)15-29(26,27)25(14-16-6-5-11-24-13-16)17-7-4-10-19(12-17)28-18-8-2-1-3-9-18/h4-7,10-13,18H,1-3,8-9,14-15H2
AuxInfo	1/0/N:12,13,14,1,2,3,4,15,16,5,7,6,8,18,19,9,10,17,11,20,26,27,28,21,22,23,24,25,29/E:(2,3)(8,9)(21,22,23)(26,27)/CRV:29.6/rA:52cCCCCCCCCCCCCCCCCCCCCNNOOOFFFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;;s3d8;s4d6;d5s6;;s12;s12;s13;s14;s15s16;s9;;s19;d7s8;s10s18;;;s11s17;s20;s20;s20;s19s22d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;/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;-.4422,-7.5502,0;-.7851,-6.6108,0;.5418,-7.7287,0;-.1375,-5.8421,0;1.1894,-6.9599,0;.8531,-6.0127,0;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;.8531,-4.2627,0;4.6996,1.858,0;5.6971,.1245,0;6.0651,1.49,0;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;-.4437,-8.0502,0;-.9347,-7.6366,0;-1.2181,-6.8608,0;-1.1061,-6.2275,0;.9741,-7.98,0;.3689,-8.1979,0;-.5705,-5.5921,0;.0326,-5.3719,0;1.6239,-6.7125,0;1.5093,-7.3442,0;1.3458,-5.9279,0;1.9834,.4289,0;1.4822,-.4364,0;4.581,.0591,0;4.0822,.9259,0;
Duplicates	CHEMBL107114
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107114.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107114.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107114.sdf