CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190454_m1_s0_p0 (2532677)

Formula C₁₄H₂₁F₃N₂O₃S

MW 354.39

InChIKey KBCNUBGLAYELPD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 4.1655

PSA 100.8

MR 81.9449

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.60781

PM7_Total_Energy_ev -4836.1059

PM7_Electronic_Energy_ev -34453.44656

PM7_Dipole_Debye 4.95861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.124

PM7_LUMO_Energy_ev -0.757

PM7_COSMO_Area_square_ang 332.04

PM7_COSMO_Volue_cubic_ang 399.28

PM7_Electron_Affinity_ev 0.757

PM7_Ionization_Energy_ev 9.124

PM7_Energy_Gap_ev 8.367

PM7_Global_Hardness_ev 4.1835

PM7_Global_Softness_ev 0.2390343014222541

PM7_Chemical_Potential_ev -4.9405

PM7_Electronigativity_ev 4.9405

PM7_Back_Donation_Energy_ev -1.045875

PM7_Electrophilicity_ev 2.917239183697861

OPENEYE_Name (2~{S})-2-[4-amino-3-methylsulfonyl-5-(trifluoromethyl)phenyl]-2-(~{tert}-butylamino)ethanol

SMILES c1c(cc(c(c1C(F)(F)F)N)S(=O)(=O)C)C(CO)NC(C)(C)C

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

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/t10-/m1/s1

AuxInfo 1/0/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)/CRV:23.6/rA:44cCCCCCCCCCCCCCCNNOOOFFFSHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-3.5966,-1.5065,0;-2.5952,-2.505,0;-1.5966,-1.5036,0;0,4.0104,0;-2.2341,.8615,0;-1.7328,-.0038,0;1.7328,-.0038,0;-2.5966,-1.505,0;2.3856,2.3732,0;-2.5981,-.505,0;-1,3.0104,0;1,3.0104,0;-2.7353,1.7268,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-3.5959,-2.0065,0;-3.5974,-1.0065,0;-4.0966,-1.5072,0;-3.0952,-2.5057,0;-2.0952,-2.5043,0;-2.5945,-3.005,0;-1.5959,-2.0036,0;-1.5974,-1.0036,0;-1.0966,-1.5028,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-2.6667,.6109,0;-1.8014,1.1122,0;-1.4822,-.4364,0;2.3871,2.8732,0;2.8179,2.1219,0;-3.0315,-.2556,0;-3.2353,1.7261,0;

Duplicates CHEMBL5190454_m1_s0_p0;CHEMBL5221864_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190454_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190454_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190454_m1_s0_p0.sdf

Formula	C₁₄H₂₁F₃N₂O₃S
MW	354.39
InChIKey	KBCNUBGLAYELPD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	4.1655
PSA	100.8
MR	81.9449
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.60781
PM7_Total_Energy_ev	-4836.1059
PM7_Electronic_Energy_ev	-34453.44656
PM7_Dipole_Debye	4.95861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.124
PM7_LUMO_Energy_ev	-0.757
PM7_COSMO_Area_square_ang	332.04
PM7_COSMO_Volue_cubic_ang	399.28
PM7_Electron_Affinity_ev	0.757
PM7_Ionization_Energy_ev	9.124
PM7_Energy_Gap_ev	8.367
PM7_Global_Hardness_ev	4.1835
PM7_Global_Softness_ev	0.2390343014222541
PM7_Chemical_Potential_ev	-4.9405
PM7_Electronigativity_ev	4.9405
PM7_Back_Donation_Energy_ev	-1.045875
PM7_Electrophilicity_ev	2.917239183697861
OPENEYE_Name	(2~{S})-2-[4-amino-3-methylsulfonyl-5-(trifluoromethyl)phenyl]-2-(~{tert}-butylamino)ethanol
SMILES	c1c(cc(c(c1C(F)(F)F)N)S(=O)(=O)C)C(CO)NC(C)(C)C
Canonical_SMILES	OC[C@H](c1cc(c(c(c1)S(=O)(=O)C)N)C(F)(F)F)NC(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
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/t10-/m1/s1
AuxInfo	1/0/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)/CRV:23.6/rA:44cCCCCCCCCCCCCCCNNOOOFFFSHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-3.5966,-1.5065,0;-2.5952,-2.505,0;-1.5966,-1.5036,0;0,4.0104,0;-2.2341,.8615,0;-1.7328,-.0038,0;1.7328,-.0038,0;-2.5966,-1.505,0;2.3856,2.3732,0;-2.5981,-.505,0;-1,3.0104,0;1,3.0104,0;-2.7353,1.7268,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-3.5959,-2.0065,0;-3.5974,-1.0065,0;-4.0966,-1.5072,0;-3.0952,-2.5057,0;-2.0952,-2.5043,0;-2.5945,-3.005,0;-1.5959,-2.0036,0;-1.5974,-1.0036,0;-1.0966,-1.5028,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;-2.6667,.6109,0;-1.8014,1.1122,0;-1.4822,-.4364,0;2.3871,2.8732,0;2.8179,2.1219,0;-3.0315,-.2556,0;-3.2353,1.7261,0;
Duplicates	CHEMBL5190454_m1_s0_p0;CHEMBL5221864_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190454_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190454_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190454_m1_s0_p0.sdf