CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187056_m2_s0_p7 (2528940)

Formula C₁₄H₂₁BrF₃N₂O₂

MW 386.24

InChIKey UNZDLYNQCYQBMW-HRHCUILCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 2.6547

PSA 72.09

MR 83.6626

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.83098

PM7_Total_Energy_ev -4579.57109

PM7_Electronic_Energy_ev -31942.97927

PM7_Dipole_Debye 12.78342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.929

PM7_LUMO_Energy_ev -3.788

PM7_COSMO_Area_square_ang 331.33

PM7_COSMO_Volue_cubic_ang 398.05

PM7_Electron_Affinity_ev 3.788

PM7_Ionization_Energy_ev 11.929

PM7_Energy_Gap_ev 8.141

PM7_Global_Hardness_ev 4.0705

PM7_Global_Softness_ev 0.24567006510256725

PM7_Chemical_Potential_ev -7.8585

PM7_Electronigativity_ev 7.8585

PM7_Back_Donation_Energy_ev -1.017625

PM7_Electrophilicity_ev 7.585803003316546

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

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

Canonical_SMILES CCOCCC[NH2+][C@@H](c1cc(Br)c(c(c1)C(F)(F)F)N)CO

InChI 1/C14H20BrF3N2O2/c1-2-22-5-3-4-20-12(8-21)9-6-10(14(16,17)18)13(19)11(15)7-9/h6-7,12,20-21H,2-5,8,19H2,1H3/p+1/fC14H21BrF3N2O2/h20H/q+1

InChI_3D 1S/C14H20BrF3N2O2/c1-2-22-5-3-4-20-12(8-21)9-6-10(14(16,17)18)13(19)11(15)7-9/h6-7,12,20-21H,2-5,8,19H2,1H3/p+1/t12-/m1/s1

AuxInfo 1/1/N:7,10,8,9,11,1,2,12,3,4,6,13,5,14,22,19,20,21,15,16,17,18/E:(16,17,18)/F:m/E:m/rA:43cCCCCCCCCCCCCCCNN+OOFFFBrHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;;s8;s7;s8;;s3s12;s4;s5;s9s13;s12;s10s11;s14;s14;s14;s6;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s17;s16;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-5.8906,5.6774,0;-3.8855,2.2162,0;-3.3843,1.3509,0;-5.3893,4.8121,0;-4.3868,3.0815,0;-1.8805,-1.245,0;-2.3818,-.3797,0;2.3818,-.3797,0;1.735,2.0001,0;-2.883,.4856,0;-1.3793,-2.1103,0;-4.8881,3.9468,0;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;-6.3232,5.4268,0;-5.4579,5.928,0;-6.1412,6.11,0;-4.3182,1.9656,0;-3.4529,2.4668,0;-2.9516,1.6015,0;-3.8169,1.1003,0;-4.9567,5.0627,0;-5.822,4.5615,0;-4.8194,2.8309,0;-3.9541,3.3321,0;-1.4479,-.9944,0;-2.3132,-1.4956,0;-2.8144,-.6303,0;1.7365,2.5001,0;2.1673,1.7489,0;-2.4504,.7362,0;-.8793,-2.1096,0;-3.3157,.235,0;

Duplicates CHEMBL5187056_m2_s0_p7;CHEMBL5221997_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187056_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187056_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187056_m2_s0_p7.sdf

Formula	C₁₄H₂₁BrF₃N₂O₂
MW	386.24
InChIKey	UNZDLYNQCYQBMW-HRHCUILCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	2.6547
PSA	72.09
MR	83.6626
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.83098
PM7_Total_Energy_ev	-4579.57109
PM7_Electronic_Energy_ev	-31942.97927
PM7_Dipole_Debye	12.78342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.929
PM7_LUMO_Energy_ev	-3.788
PM7_COSMO_Area_square_ang	331.33
PM7_COSMO_Volue_cubic_ang	398.05
PM7_Electron_Affinity_ev	3.788
PM7_Ionization_Energy_ev	11.929
PM7_Energy_Gap_ev	8.141
PM7_Global_Hardness_ev	4.0705
PM7_Global_Softness_ev	0.24567006510256725
PM7_Chemical_Potential_ev	-7.8585
PM7_Electronigativity_ev	7.8585
PM7_Back_Donation_Energy_ev	-1.017625
PM7_Electrophilicity_ev	7.585803003316546
OPENEYE_Name	[(1~{S})-1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-hydroxy-ethyl]-(3-ethoxypropyl)ammonium
SMILES	c1c(cc(c(c1C(F)(F)F)N)Br)C(CO)[NH2+]CCCOCC
Canonical_SMILES	CCOCCC[NH2+][C@@H](c1cc(Br)c(c(c1)C(F)(F)F)N)CO
InChI	1/C14H20BrF3N2O2/c1-2-22-5-3-4-20-12(8-21)9-6-10(14(16,17)18)13(19)11(15)7-9/h6-7,12,20-21H,2-5,8,19H2,1H3/p+1/fC14H21BrF3N2O2/h20H/q+1
InChI_3D	1S/C14H20BrF3N2O2/c1-2-22-5-3-4-20-12(8-21)9-6-10(14(16,17)18)13(19)11(15)7-9/h6-7,12,20-21H,2-5,8,19H2,1H3/p+1/t12-/m1/s1
AuxInfo	1/1/N:7,10,8,9,11,1,2,12,3,4,6,13,5,14,22,19,20,21,15,16,17,18/E:(16,17,18)/F:m/E:m/rA:43cCCCCCCCCCCCCCCNN+OOFFFBrHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;;s8;s7;s8;;s3s12;s4;s5;s9s13;s12;s10s11;s14;s14;s14;s6;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s17;s16;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-5.8906,5.6774,0;-3.8855,2.2162,0;-3.3843,1.3509,0;-5.3893,4.8121,0;-4.3868,3.0815,0;-1.8805,-1.245,0;-2.3818,-.3797,0;2.3818,-.3797,0;1.735,2.0001,0;-2.883,.4856,0;-1.3793,-2.1103,0;-4.8881,3.9468,0;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;-6.3232,5.4268,0;-5.4579,5.928,0;-6.1412,6.11,0;-4.3182,1.9656,0;-3.4529,2.4668,0;-2.9516,1.6015,0;-3.8169,1.1003,0;-4.9567,5.0627,0;-5.822,4.5615,0;-4.8194,2.8309,0;-3.9541,3.3321,0;-1.4479,-.9944,0;-2.3132,-1.4956,0;-2.8144,-.6303,0;1.7365,2.5001,0;2.1673,1.7489,0;-2.4504,.7362,0;-.8793,-2.1096,0;-3.3157,.235,0;
Duplicates	CHEMBL5187056_m2_s0_p7;CHEMBL5221997_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187056_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187056_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187056_m2_s0_p7.sdf