CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190961_m2_s0_p0 (2533224)

Formula C₁₃H₁₈BrF₃N₂O

MW 355.2

InChIKey IEQHPOXFLMUKRB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 4.4453

PSA 58.28

MR 76.5129

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.36607

PM7_Total_Energy_ev -4127.48167

PM7_Electronic_Energy_ev -26339.90669

PM7_Dipole_Debye 2.57333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.892

PM7_LUMO_Energy_ev -0.651

PM7_COSMO_Area_square_ang 322.98

PM7_COSMO_Volue_cubic_ang 358.74

PM7_Electron_Affinity_ev 0.651

PM7_Ionization_Energy_ev 8.892

PM7_Energy_Gap_ev 8.241

PM7_Global_Hardness_ev 4.1205

PM7_Global_Softness_ev 0.24268899405411964

PM7_Chemical_Potential_ev -4.7715

PM7_Electronigativity_ev 4.7715

PM7_Back_Donation_Energy_ev -1.030125

PM7_Electrophilicity_ev 2.762675919184565

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

SMILES c1c(cc(c(c1C(F)(F)F)N)Br)C(CO)NCCCC

Canonical_SMILES CCCCN[C@@H](c1cc(Br)c(c(c1)C(F)(F)F)N)CO

InChI 1/C13H18BrF3N2O/c1-2-3-4-19-11(7-20)8-5-9(13(15,16)17)12(18)10(14)6-8/h5-6,11,19-20H,2-4,7,18H2,1H3

InChI_3D 1S/C13H18BrF3N2O/c1-2-3-4-19-11(7-20)8-5-9(13(15,16)17)12(18)10(14)6-8/h5-6,11,19-20H,2-4,7,18H2,1H3/t11-/m1/s1

AuxInfo 1/0/N:7,8,9,10,1,2,11,3,4,6,12,5,13,20,17,18,19,14,15,16/E:(15,16,17)/rA:38cCCCCCCCCCCCCCNNOFFFBrHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;s7;s8;s9;;s3s11;s4;s5;s10s12;s11;s13;s13;s13;s6;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s16;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-6.7141,1.114,0;-5.8473,.6153,0;-4.9806,.1165,0;-4.1138,-.3822,0;-1.8805,-1.245,0;-2.3818,-.3797,0;2.3818,-.3797,0;1.735,2.0001,0;-3.2471,-.881,0;-1.3793,-2.1103,0;2.883,.4856,0;1.8805,-1.245,0;3.2471,-.881,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-6.4647,1.5474,0;-6.9634,.6806,0;-7.1474,1.3634,0;-5.598,1.0486,0;-6.0967,.1819,0;-4.7312,.5499,0;-5.2299,-.3168,0;-3.8645,.0512,0;-4.3632,-.8156,0;-1.4479,-.9944,0;-2.3132,-1.4956,0;-2.6324,.053,0;1.7365,2.5001,0;2.1673,1.7489,0;-3.2463,-1.381,0;-.8793,-2.1096,0;

Duplicates CHEMBL5190961_m2_s0_p0;CHEMBL5222387_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190961_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190961_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190961_m2_s0_p0.sdf

Formula	C₁₃H₁₈BrF₃N₂O
MW	355.2
InChIKey	IEQHPOXFLMUKRB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	4.4453
PSA	58.28
MR	76.5129
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.36607
PM7_Total_Energy_ev	-4127.48167
PM7_Electronic_Energy_ev	-26339.90669
PM7_Dipole_Debye	2.57333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.892
PM7_LUMO_Energy_ev	-0.651
PM7_COSMO_Area_square_ang	322.98
PM7_COSMO_Volue_cubic_ang	358.74
PM7_Electron_Affinity_ev	0.651
PM7_Ionization_Energy_ev	8.892
PM7_Energy_Gap_ev	8.241
PM7_Global_Hardness_ev	4.1205
PM7_Global_Softness_ev	0.24268899405411964
PM7_Chemical_Potential_ev	-4.7715
PM7_Electronigativity_ev	4.7715
PM7_Back_Donation_Energy_ev	-1.030125
PM7_Electrophilicity_ev	2.762675919184565
OPENEYE_Name	(2~{S})-2-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(butylamino)ethanol
SMILES	c1c(cc(c(c1C(F)(F)F)N)Br)C(CO)NCCCC
Canonical_SMILES	CCCCN[C@@H](c1cc(Br)c(c(c1)C(F)(F)F)N)CO
InChI	1/C13H18BrF3N2O/c1-2-3-4-19-11(7-20)8-5-9(13(15,16)17)12(18)10(14)6-8/h5-6,11,19-20H,2-4,7,18H2,1H3
InChI_3D	1S/C13H18BrF3N2O/c1-2-3-4-19-11(7-20)8-5-9(13(15,16)17)12(18)10(14)6-8/h5-6,11,19-20H,2-4,7,18H2,1H3/t11-/m1/s1
AuxInfo	1/0/N:7,8,9,10,1,2,11,3,4,6,12,5,13,20,17,18,19,14,15,16/E:(15,16,17)/rA:38cCCCCCCCCCCCCCNNOFFFBrHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;s7;s8;s9;;s3s11;s4;s5;s10s12;s11;s13;s13;s13;s6;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s16;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-6.7141,1.114,0;-5.8473,.6153,0;-4.9806,.1165,0;-4.1138,-.3822,0;-1.8805,-1.245,0;-2.3818,-.3797,0;2.3818,-.3797,0;1.735,2.0001,0;-3.2471,-.881,0;-1.3793,-2.1103,0;2.883,.4856,0;1.8805,-1.245,0;3.2471,-.881,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-6.4647,1.5474,0;-6.9634,.6806,0;-7.1474,1.3634,0;-5.598,1.0486,0;-6.0967,.1819,0;-4.7312,.5499,0;-5.2299,-.3168,0;-3.8645,.0512,0;-4.3632,-.8156,0;-1.4479,-.9944,0;-2.3132,-1.4956,0;-2.6324,.053,0;1.7365,2.5001,0;2.1673,1.7489,0;-3.2463,-1.381,0;-.8793,-2.1096,0;
Duplicates	CHEMBL5190961_m2_s0_p0;CHEMBL5222387_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190961_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190961_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190961_m2_s0_p0.sdf