CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187056_m2_s0_p0 (2528939)

Formula C₁₄H₂₀BrF₃N₂O₂

MW 385.23

InChIKey UNZDLYNQCYQBMW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 4.0718

PSA 67.51

MR 82.4049

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.99482

PM7_Total_Energy_ev -4572.17558

PM7_Electronic_Energy_ev -31327.05093

PM7_Dipole_Debye 3.97108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.857

PM7_LUMO_Energy_ev -0.564

PM7_COSMO_Area_square_ang 333.24

PM7_COSMO_Volue_cubic_ang 398.83

PM7_Electron_Affinity_ev 0.564

PM7_Ionization_Energy_ev 8.857

PM7_Energy_Gap_ev 8.293

PM7_Global_Hardness_ev 4.1465

PM7_Global_Softness_ev 0.2411672494875196

PM7_Chemical_Potential_ev -4.7105

PM7_Electronigativity_ev 4.7105

PM7_Back_Donation_Energy_ev -1.036625

PM7_Electrophilicity_ev 2.675607168696491

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

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

Canonical_SMILES CCOCCCN[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

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/t12-/m1/s1

AuxInfo 1/0/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)/rA:42cCCCCCCCCCCCCCCNNOOFFFBrHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-8.4476,2.1115,0;-4.9806,.1165,0;-4.1138,-.3822,0;-7.5808,1.6128,0;-5.8473,.6153,0;-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;-6.7141,1.114,0;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;-8.6969,1.6781,0;-8.1982,2.5449,0;-8.8809,2.3609,0;-5.2299,-.3168,0;-4.7312,.5499,0;-3.8645,.0512,0;-4.3632,-.8156,0;-7.3315,2.0461,0;-7.8302,1.1794,0;-6.0967,.1819,0;-5.598,1.0486,0;-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 CHEMBL5187056_m2_s0_p0;CHEMBL5221997_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187056_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187056_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187056_m2_s0_p0.sdf

Formula	C₁₄H₂₀BrF₃N₂O₂
MW	385.23
InChIKey	UNZDLYNQCYQBMW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	4.0718
PSA	67.51
MR	82.4049
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.99482
PM7_Total_Energy_ev	-4572.17558
PM7_Electronic_Energy_ev	-31327.05093
PM7_Dipole_Debye	3.97108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.857
PM7_LUMO_Energy_ev	-0.564
PM7_COSMO_Area_square_ang	333.24
PM7_COSMO_Volue_cubic_ang	398.83
PM7_Electron_Affinity_ev	0.564
PM7_Ionization_Energy_ev	8.857
PM7_Energy_Gap_ev	8.293
PM7_Global_Hardness_ev	4.1465
PM7_Global_Softness_ev	0.2411672494875196
PM7_Chemical_Potential_ev	-4.7105
PM7_Electronigativity_ev	4.7105
PM7_Back_Donation_Energy_ev	-1.036625
PM7_Electrophilicity_ev	2.675607168696491
OPENEYE_Name	(2~{S})-2-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(3-ethoxypropylamino)ethanol
SMILES	c1c(cc(c(c1C(F)(F)F)N)Br)C(CO)NCCCOCC
Canonical_SMILES	CCOCCCN[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
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/t12-/m1/s1
AuxInfo	1/0/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)/rA:42cCCCCCCCCCCCCCCNNOOFFFBrHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-8.4476,2.1115,0;-4.9806,.1165,0;-4.1138,-.3822,0;-7.5808,1.6128,0;-5.8473,.6153,0;-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;-6.7141,1.114,0;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;-8.6969,1.6781,0;-8.1982,2.5449,0;-8.8809,2.3609,0;-5.2299,-.3168,0;-4.7312,.5499,0;-3.8645,.0512,0;-4.3632,-.8156,0;-7.3315,2.0461,0;-7.8302,1.1794,0;-6.0967,.1819,0;-5.598,1.0486,0;-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	CHEMBL5187056_m2_s0_p0;CHEMBL5221997_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187056_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187056_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187056_m2_s0_p0.sdf