CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192613_m2_s0_p0 (2535020)

Formula C₁₂H₁₆BrF₃N₂O

MW 341.17

InChIKey ROTUUDJUAJZWLD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

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 3.09

logP 4.0536

PSA 58.28

MR 71.7059

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.86402

PM7_Total_Energy_ev -3977.65504

PM7_Electronic_Energy_ev -24841.56323

PM7_Dipole_Debye 2.59141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev -0.653

PM7_COSMO_Area_square_ang 297.58

PM7_COSMO_Volue_cubic_ang 339.97

PM7_Electron_Affinity_ev 0.653

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 8.238

PM7_Global_Hardness_ev 4.119

PM7_Global_Softness_ev 0.24277737314882253

PM7_Chemical_Potential_ev -4.772

PM7_Electronigativity_ev 4.772

PM7_Back_Donation_Energy_ev -1.02975

PM7_Electrophilicity_ev 2.764261228453508

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

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

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

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/t10-/m1/s1

AuxInfo 1/0/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)/rA:35cCCCCCCCCCCCCNNOFFFBrHHHHHHHHHHHHHHHH/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;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-3.9636,-.873,0;-2.9661,.8605,0;-1.2315,-.8691,0;-1.7328,-.0038,0;-3.4648,-.0063,0;2.3818,-.3797,0;1.735,2.0001,0;-2.5981,-.505,0;-.7303,-1.7344,0;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;-4.397,-.6236,0;-3.5302,-1.1224,0;-4.213,-1.3064,0;-3.3995,1.1099,0;-2.5327,.6111,0;-2.7167,1.2939,0;-1.6642,-1.1197,0;-.7989,-.6184,0;-1.9834,.4289,0;-3.8982,.2431,0;1.7365,2.5001,0;2.1673,1.7489,0;-2.5974,-1.005,0;-.9797,-2.1677,0;

Duplicates CHEMBL5192613_m2_s0_p0;CHEMBL5222371_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192613_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192613_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192613_m2_s0_p0.sdf

Formula	C₁₂H₁₆BrF₃N₂O
MW	341.17
InChIKey	ROTUUDJUAJZWLD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
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	3.09
logP	4.0536
PSA	58.28
MR	71.7059
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.86402
PM7_Total_Energy_ev	-3977.65504
PM7_Electronic_Energy_ev	-24841.56323
PM7_Dipole_Debye	2.59141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	-0.653
PM7_COSMO_Area_square_ang	297.58
PM7_COSMO_Volue_cubic_ang	339.97
PM7_Electron_Affinity_ev	0.653
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	8.238
PM7_Global_Hardness_ev	4.119
PM7_Global_Softness_ev	0.24277737314882253
PM7_Chemical_Potential_ev	-4.772
PM7_Electronigativity_ev	4.772
PM7_Back_Donation_Energy_ev	-1.02975
PM7_Electrophilicity_ev	2.764261228453508
OPENEYE_Name	(2~{S})-2-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(isopropylamino)ethanol
SMILES	c1c(cc(c(c1C(F)(F)F)N)Br)C(CO)NC(C)C
Canonical_SMILES	OC[C@H](c1cc(Br)c(c(c1)C(F)(F)F)N)NC(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
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/t10-/m1/s1
AuxInfo	1/0/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)/rA:35cCCCCCCCCCCCCNNOFFFBrHHHHHHHHHHHHHHHH/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;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-3.9636,-.873,0;-2.9661,.8605,0;-1.2315,-.8691,0;-1.7328,-.0038,0;-3.4648,-.0063,0;2.3818,-.3797,0;1.735,2.0001,0;-2.5981,-.505,0;-.7303,-1.7344,0;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;-4.397,-.6236,0;-3.5302,-1.1224,0;-4.213,-1.3064,0;-3.3995,1.1099,0;-2.5327,.6111,0;-2.7167,1.2939,0;-1.6642,-1.1197,0;-.7989,-.6184,0;-1.9834,.4289,0;-3.8982,.2431,0;1.7365,2.5001,0;2.1673,1.7489,0;-2.5974,-1.005,0;-.9797,-2.1677,0;
Duplicates	CHEMBL5192613_m2_s0_p0;CHEMBL5222371_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192613_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192613_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192613_m2_s0_p0.sdf