CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192613_m2_s0_p7 (2535021)

Formula C₁₂H₁₇BrF₃N₂O

MW 342.18

InChIKey ROTUUDJUAJZWLD-NXJNXQBKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

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 3.09

logP 2.6365

PSA 62.86

MR 72.9636

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.27922

PM7_Total_Energy_ev -3984.6578

PM7_Electronic_Energy_ev -25223.1716

PM7_Dipole_Debye 13.81237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.04

PM7_LUMO_Energy_ev -4.007

PM7_COSMO_Area_square_ang 299.46

PM7_COSMO_Volue_cubic_ang 342.61

PM7_Electron_Affinity_ev 4.007

PM7_Ionization_Energy_ev 12.04

PM7_Energy_Gap_ev 8.033

PM7_Global_Hardness_ev 4.0165

PM7_Global_Softness_ev 0.24897298643097224

PM7_Chemical_Potential_ev -8.0235

PM7_Electronigativity_ev 8.0235

PM7_Back_Donation_Energy_ev -1.004125

PM7_Electrophilicity_ev 8.014011234906013

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

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

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

InChI 1/C12H16BrF3N2O/c1-6(2)18-10(5-19)7-3-8(12(14,15)16)11(17)9(13)4-7/h3-4,6,10,18-19H,5,17H2,1-2H3/p+1/fC12H17BrF3N2O/h18H/q+1

InChI_3D 1S/C12H16BrF3N2O/c1-6(2)18-10(5-19)7-3-8(12(14,15)16)11(17)9(13)4-7/h3-4,6,10,18-19H,5,17H2,1-2H3/p+1/t10-/m1/s1

AuxInfo 1/1/N:7,8,1,2,9,11,3,4,6,10,5,12,19,16,17,18,13,14,15/E:(1,2)(14,15,16)/F:m/E:m/rA:36cCCCCCCCCCCCCNN+OFFFBrHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;;;s3s9;s7s8;s4;s5;s10s11;s9;s12;s12;s12;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s13;s13;s14;s15;s14;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-4.6136,-.5169,0;-3.6111,-2.2475,0;-1.8805,-1.245,0;-2.3818,-.3797,0;-4.1124,-1.3822,0;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;-4.181,-.2663,0;-4.8643,-.0843,0;-5.0463,-.7675,0;-3.1785,-1.9969,0;-4.0438,-2.4981,0;-3.3605,-2.6802,0;-1.4479,-.9944,0;-2.3132,-1.4956,0;-2.6324,.053,0;-4.545,-1.6328,0;1.7365,2.5001,0;2.1673,1.7489,0;-2.9964,-1.3136,0;-.8793,-2.1096,0;-3.4977,-.4483,0;

Duplicates CHEMBL5192613_m2_s0_p7;CHEMBL5222371_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192613_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192613_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192613_m2_s0_p7.sdf

Formula	C₁₂H₁₇BrF₃N₂O
MW	342.18
InChIKey	ROTUUDJUAJZWLD-NXJNXQBKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
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	3.09
logP	2.6365
PSA	62.86
MR	72.9636
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.27922
PM7_Total_Energy_ev	-3984.6578
PM7_Electronic_Energy_ev	-25223.1716
PM7_Dipole_Debye	13.81237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.04
PM7_LUMO_Energy_ev	-4.007
PM7_COSMO_Area_square_ang	299.46
PM7_COSMO_Volue_cubic_ang	342.61
PM7_Electron_Affinity_ev	4.007
PM7_Ionization_Energy_ev	12.04
PM7_Energy_Gap_ev	8.033
PM7_Global_Hardness_ev	4.0165
PM7_Global_Softness_ev	0.24897298643097224
PM7_Chemical_Potential_ev	-8.0235
PM7_Electronigativity_ev	8.0235
PM7_Back_Donation_Energy_ev	-1.004125
PM7_Electrophilicity_ev	8.014011234906013
OPENEYE_Name	[(1~{S})-1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-hydroxy-ethyl]-isopropyl-ammonium
SMILES	c1c(cc(c(c1C(F)(F)F)N)Br)C(CO)[NH2+]C(C)C
Canonical_SMILES	OC[C@H](c1cc(Br)c(c(c1)C(F)(F)F)N)[NH2+]C(C)C
InChI	1/C12H16BrF3N2O/c1-6(2)18-10(5-19)7-3-8(12(14,15)16)11(17)9(13)4-7/h3-4,6,10,18-19H,5,17H2,1-2H3/p+1/fC12H17BrF3N2O/h18H/q+1
InChI_3D	1S/C12H16BrF3N2O/c1-6(2)18-10(5-19)7-3-8(12(14,15)16)11(17)9(13)4-7/h3-4,6,10,18-19H,5,17H2,1-2H3/p+1/t10-/m1/s1
AuxInfo	1/1/N:7,8,1,2,9,11,3,4,6,10,5,12,19,16,17,18,13,14,15/E:(1,2)(14,15,16)/F:m/E:m/rA:36cCCCCCCCCCCCCNN+OFFFBrHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;;;s3s9;s7s8;s4;s5;s10s11;s9;s12;s12;s12;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s13;s13;s14;s15;s14;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-4.6136,-.5169,0;-3.6111,-2.2475,0;-1.8805,-1.245,0;-2.3818,-.3797,0;-4.1124,-1.3822,0;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;-4.181,-.2663,0;-4.8643,-.0843,0;-5.0463,-.7675,0;-3.1785,-1.9969,0;-4.0438,-2.4981,0;-3.3605,-2.6802,0;-1.4479,-.9944,0;-2.3132,-1.4956,0;-2.6324,.053,0;-4.545,-1.6328,0;1.7365,2.5001,0;2.1673,1.7489,0;-2.9964,-1.3136,0;-.8793,-2.1096,0;-3.4977,-.4483,0;
Duplicates	CHEMBL5192613_m2_s0_p7;CHEMBL5222371_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192613_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192613_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192613_m2_s0_p7.sdf