CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190961_m2_s0_p7 (2533225)

Formula C₁₃H₁₉BrF₃N₂O

MW 356.21

InChIKey IEQHPOXFLMUKRB-YTXKELGUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 3.0282

PSA 62.86

MR 77.7706

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.6742

PM7_Total_Energy_ev -4134.48188

PM7_Electronic_Energy_ev -26690.75278

PM7_Dipole_Debye 12.64446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.045

PM7_LUMO_Energy_ev -4.057

PM7_COSMO_Area_square_ang 327.59

PM7_COSMO_Volue_cubic_ang 363.03

PM7_Electron_Affinity_ev 4.057

PM7_Ionization_Energy_ev 12.045

PM7_Energy_Gap_ev 7.988

PM7_Global_Hardness_ev 3.994

PM7_Global_Softness_ev 0.25037556334501754

PM7_Chemical_Potential_ev -8.051

PM7_Electronigativity_ev 8.051

PM7_Back_Donation_Energy_ev -0.9985

PM7_Electrophilicity_ev 8.114496870305459

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

SMILES c1c(cc(c(c1C(F)(F)F)N)Br)C(CO)[NH2+]CCCC

Canonical_SMILES CCCC[NH2+][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/p+1/fC13H19BrF3N2O/h19H/q+1

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/p+1/t11-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:39cCCCCCCCCCCCCCNN+OFFFBrHHHHHHHHHHHHHHHHHHH/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;s15;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;.1245,-4.7062,0;-.3767,-3.8409,0;-.878,-2.9756,0;-1.3793,-2.1103,0;-2.883,.4856,0;-2.3818,-.3797,0;2.3818,-.3797,0;1.735,2.0001,0;-1.8805,-1.245,0;-3.3843,1.3509,0;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;-.3081,-4.9568,0;.5572,-4.4556,0;.3751,-5.1388,0;.0559,-3.5903,0;-.8094,-4.0915,0;-.4454,-2.725,0;-1.3107,-3.2262,0;-.9466,-1.8597,0;-1.8119,-2.3609,0;-2.4504,.7362,0;-3.3157,.235,0;-2.8144,-.6303,0;1.7365,2.5001,0;2.1673,1.7489,0;-1.4479,-.9944,0;-3.1349,1.7843,0;-2.3132,-1.4956,0;

Duplicates CHEMBL5190961_m2_s0_p7;CHEMBL5222387_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190961_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190961_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190961_m2_s0_p7.sdf

Formula	C₁₃H₁₉BrF₃N₂O
MW	356.21
InChIKey	IEQHPOXFLMUKRB-YTXKELGUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	3.0282
PSA	62.86
MR	77.7706
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.6742
PM7_Total_Energy_ev	-4134.48188
PM7_Electronic_Energy_ev	-26690.75278
PM7_Dipole_Debye	12.64446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.045
PM7_LUMO_Energy_ev	-4.057
PM7_COSMO_Area_square_ang	327.59
PM7_COSMO_Volue_cubic_ang	363.03
PM7_Electron_Affinity_ev	4.057
PM7_Ionization_Energy_ev	12.045
PM7_Energy_Gap_ev	7.988
PM7_Global_Hardness_ev	3.994
PM7_Global_Softness_ev	0.25037556334501754
PM7_Chemical_Potential_ev	-8.051
PM7_Electronigativity_ev	8.051
PM7_Back_Donation_Energy_ev	-0.9985
PM7_Electrophilicity_ev	8.114496870305459
OPENEYE_Name	[(1~{S})-1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-hydroxy-ethyl]-butyl-ammonium
SMILES	c1c(cc(c(c1C(F)(F)F)N)Br)C(CO)[NH2+]CCCC
Canonical_SMILES	CCCC[NH2+][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/p+1/fC13H19BrF3N2O/h19H/q+1
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/p+1/t11-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:39cCCCCCCCCCCCCCNN+OFFFBrHHHHHHHHHHHHHHHHHHH/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;s15;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;.1245,-4.7062,0;-.3767,-3.8409,0;-.878,-2.9756,0;-1.3793,-2.1103,0;-2.883,.4856,0;-2.3818,-.3797,0;2.3818,-.3797,0;1.735,2.0001,0;-1.8805,-1.245,0;-3.3843,1.3509,0;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;-.3081,-4.9568,0;.5572,-4.4556,0;.3751,-5.1388,0;.0559,-3.5903,0;-.8094,-4.0915,0;-.4454,-2.725,0;-1.3107,-3.2262,0;-.9466,-1.8597,0;-1.8119,-2.3609,0;-2.4504,.7362,0;-3.3157,.235,0;-2.8144,-.6303,0;1.7365,2.5001,0;2.1673,1.7489,0;-1.4479,-.9944,0;-3.1349,1.7843,0;-2.3132,-1.4956,0;
Duplicates	CHEMBL5190961_m2_s0_p7;CHEMBL5222387_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190961_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190961_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190961_m2_s0_p7.sdf