CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190454_m1_s0_p7 (2532678)

Formula C₁₄H₂₂F₃N₂O₃S

MW 355.4

InChIKey KBCNUBGLAYELPD-ZVUUVHMENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.7484

PSA 105.38

MR 83.2026

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.44969

PM7_Total_Energy_ev -4843.03924

PM7_Electronic_Energy_ev -34857.39385

PM7_Dipole_Debye 14.26577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.419

PM7_LUMO_Energy_ev -4.029

PM7_COSMO_Area_square_ang 335.52

PM7_COSMO_Volue_cubic_ang 399.39

PM7_Electron_Affinity_ev 4.029

PM7_Ionization_Energy_ev 12.419

PM7_Energy_Gap_ev 8.39

PM7_Global_Hardness_ev 4.195

PM7_Global_Softness_ev 0.23837902264600716

PM7_Chemical_Potential_ev -8.224

PM7_Electronigativity_ev 8.224

PM7_Back_Donation_Energy_ev -1.04875

PM7_Electrophilicity_ev 8.061284386174016

OPENEYE_Name [(1~{S})-1-[4-amino-3-methylsulfonyl-5-(trifluoromethyl)phenyl]-2-hydroxy-ethyl]-~{tert}-butyl-ammonium

SMILES c1c(cc(c(c1C(F)(F)F)N)S(=O)(=O)C)C(CO)[NH2+]C(C)(C)C

Canonical_SMILES OC[C@H](c1cc(c(c(c1)S(=O)(=O)C)N)C(F)(F)F)[NH2+]C(C)(C)C

InChI 1/C14H21F3N2O3S/c1-13(2,3)19-10(7-20)8-5-9(14(15,16)17)12(18)11(6-8)23(4,21)22/h5-6,10,19-20H,7,18H2,1-4H3/p+1/fC14H22F3N2O3S/h19H/q+1

InChI_3D 1S/C14H21F3N2O3S/c1-13(2,3)19-10(7-20)8-5-9(14(15,16)17)12(18)11(6-8)23(4,21)22/h5-6,10,19-20H,7,18H2,1-4H3/p+1/t10-/m1/s1

AuxInfo 1/1/N:7,8,9,10,1,2,11,3,4,12,6,5,14,13,20,21,22,15,16,19,17,18,23/E:(1,2,3)(15,16,17)(21,22)/F:m/E:m/CRV:23.6/rA:45cCCCCCCCCCCCCCCNN+OOOFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;;;;;s3s11;s4;s7s8s9;s5;s12s14;;;s11;s13;s13;s13;s6s10d17d18;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s15;s15;s16;s19;s16;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-4.9777,-1.8835,0;-3.6111,-2.2475,0;-4.6136,-.5169,0;0,4.0104,0;-2.883,.4856,0;-2.3818,-.3797,0;1.7328,-.0038,0;-4.1124,-1.3822,0;2.3856,2.3732,0;-3.2471,-.881,0;-1,3.0104,0;1,3.0104,0;-3.3843,1.3509,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-5.2283,-1.4508,0;-4.727,-2.3161,0;-5.4103,-2.1341,0;-4.0438,-2.4981,0;-3.1785,-1.9969,0;-3.3605,-2.6802,0;-4.181,-.2663,0;-5.0463,-.7675,0;-4.8643,-.0843,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-3.3157,.235,0;-2.4504,.7362,0;-2.1311,-.8123,0;2.3871,2.8732,0;2.8179,2.1219,0;-2.9964,-1.3136,0;-3.8843,1.3502,0;-3.4977,-.4483,0;

Duplicates CHEMBL5190454_m1_s0_p7;CHEMBL5221864_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190454_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190454_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190454_m1_s0_p7.sdf

Formula	C₁₄H₂₂F₃N₂O₃S
MW	355.4
InChIKey	KBCNUBGLAYELPD-ZVUUVHMENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.7484
PSA	105.38
MR	83.2026
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.44969
PM7_Total_Energy_ev	-4843.03924
PM7_Electronic_Energy_ev	-34857.39385
PM7_Dipole_Debye	14.26577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.419
PM7_LUMO_Energy_ev	-4.029
PM7_COSMO_Area_square_ang	335.52
PM7_COSMO_Volue_cubic_ang	399.39
PM7_Electron_Affinity_ev	4.029
PM7_Ionization_Energy_ev	12.419
PM7_Energy_Gap_ev	8.39
PM7_Global_Hardness_ev	4.195
PM7_Global_Softness_ev	0.23837902264600716
PM7_Chemical_Potential_ev	-8.224
PM7_Electronigativity_ev	8.224
PM7_Back_Donation_Energy_ev	-1.04875
PM7_Electrophilicity_ev	8.061284386174016
OPENEYE_Name	[(1~{S})-1-[4-amino-3-methylsulfonyl-5-(trifluoromethyl)phenyl]-2-hydroxy-ethyl]-~{tert}-butyl-ammonium
SMILES	c1c(cc(c(c1C(F)(F)F)N)S(=O)(=O)C)C(CO)[NH2+]C(C)(C)C
Canonical_SMILES	OC[C@H](c1cc(c(c(c1)S(=O)(=O)C)N)C(F)(F)F)[NH2+]C(C)(C)C
InChI	1/C14H21F3N2O3S/c1-13(2,3)19-10(7-20)8-5-9(14(15,16)17)12(18)11(6-8)23(4,21)22/h5-6,10,19-20H,7,18H2,1-4H3/p+1/fC14H22F3N2O3S/h19H/q+1
InChI_3D	1S/C14H21F3N2O3S/c1-13(2,3)19-10(7-20)8-5-9(14(15,16)17)12(18)11(6-8)23(4,21)22/h5-6,10,19-20H,7,18H2,1-4H3/p+1/t10-/m1/s1
AuxInfo	1/1/N:7,8,9,10,1,2,11,3,4,12,6,5,14,13,20,21,22,15,16,19,17,18,23/E:(1,2,3)(15,16,17)(21,22)/F:m/E:m/CRV:23.6/rA:45cCCCCCCCCCCCCCCNN+OOOFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;;;;;s3s11;s4;s7s8s9;s5;s12s14;;;s11;s13;s13;s13;s6s10d17d18;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s15;s15;s16;s19;s16;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-4.9777,-1.8835,0;-3.6111,-2.2475,0;-4.6136,-.5169,0;0,4.0104,0;-2.883,.4856,0;-2.3818,-.3797,0;1.7328,-.0038,0;-4.1124,-1.3822,0;2.3856,2.3732,0;-3.2471,-.881,0;-1,3.0104,0;1,3.0104,0;-3.3843,1.3509,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-5.2283,-1.4508,0;-4.727,-2.3161,0;-5.4103,-2.1341,0;-4.0438,-2.4981,0;-3.1785,-1.9969,0;-3.3605,-2.6802,0;-4.181,-.2663,0;-5.0463,-.7675,0;-4.8643,-.0843,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-3.3157,.235,0;-2.4504,.7362,0;-2.1311,-.8123,0;2.3871,2.8732,0;2.8179,2.1219,0;-2.9964,-1.3136,0;-3.8843,1.3502,0;-3.4977,-.4483,0;
Duplicates	CHEMBL5190454_m1_s0_p7;CHEMBL5221864_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190454_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190454_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190454_m1_s0_p7.sdf