CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190852_m2_s0_p0 (2533112)

Formula C₁₄H₁₈BrF₃N₂O

MW 367.21

InChIKey BXMDIXZURKUADM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 40

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 3.7

logP 4.5878

PSA 58.28

MR 79.2059

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.00166

PM7_Total_Energy_ev -4250.31002

PM7_Electronic_Energy_ev -28334.95448

PM7_Dipole_Debye 2.55559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.895

PM7_LUMO_Energy_ev -0.655

PM7_COSMO_Area_square_ang 320.65

PM7_COSMO_Volue_cubic_ang 365.85

PM7_Electron_Affinity_ev 0.655

PM7_Ionization_Energy_ev 8.895

PM7_Energy_Gap_ev 8.24

PM7_Global_Hardness_ev 4.12

PM7_Global_Softness_ev 0.24271844660194175

PM7_Chemical_Potential_ev -4.775

PM7_Electronigativity_ev 4.775

PM7_Back_Donation_Energy_ev -1.03

PM7_Electrophilicity_ev 2.767066140776699

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

SMILES c1c(cc(c(c1C(F)(F)F)N)Br)C(CO)NC2CCCC2

Canonical_SMILES OC[C@H](c1cc(Br)c(c(c1)C(F)(F)F)N)NC1CCCC1

InChI 1/C14H18BrF3N2O/c15-11-6-8(5-10(13(11)19)14(16,17)18)12(7-21)20-9-3-1-2-4-9/h5-6,9,12,20-21H,1-4,7,19H2

InChI_3D 1S/C14H18BrF3N2O/c15-11-6-8(5-10(13(11)19)14(16,17)18)12(7-21)20-9-3-1-2-4-9/h5-6,9,12,20-21H,1-4,7,19H2/t12-/m1/s1

AuxInfo 1/0/N:7,8,9,10,1,2,12,3,11,4,6,13,5,14,21,18,19,20,15,16,17/E:(1,2)(3,4)(16,17,18)/rA:39cCCCCCCCCCCCCCCNNOFFFBrHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;s7;s7;s8;s9s10;;s3s12;s4;s5;s11s13;s12;s14;s14;s14;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;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;-6.1635,-.8193,0;-6.3748,.1598,0;-5.1675,-.9231,0;-5.5055,.6631,0;-4.7639,-.0082,0;-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;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;-6.6606,-.8727,0;-6.1627,-1.3193,0;-6.579,.6162,0;-6.8499,.0041,0;-5.2706,-1.4124,0;-4.6915,-1.0764,0;-5.1335,.9971,0;-5.7993,1.0676,0;-4.4698,.3962,0;-2.3132,-1.4956,0;-1.4479,-.9944,0;-2.6324,.053,0;1.7365,2.5001,0;2.1673,1.7489,0;-3.2463,-1.381,0;-1.6286,-2.5437,0;

Duplicates CHEMBL5190852_m2_s0_p0;CHEMBL5222081_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190852_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190852_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190852_m2_s0_p0.sdf

Formula	C₁₄H₁₈BrF₃N₂O
MW	367.21
InChIKey	BXMDIXZURKUADM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	40
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	3.7
logP	4.5878
PSA	58.28
MR	79.2059
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.00166
PM7_Total_Energy_ev	-4250.31002
PM7_Electronic_Energy_ev	-28334.95448
PM7_Dipole_Debye	2.55559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.895
PM7_LUMO_Energy_ev	-0.655
PM7_COSMO_Area_square_ang	320.65
PM7_COSMO_Volue_cubic_ang	365.85
PM7_Electron_Affinity_ev	0.655
PM7_Ionization_Energy_ev	8.895
PM7_Energy_Gap_ev	8.24
PM7_Global_Hardness_ev	4.12
PM7_Global_Softness_ev	0.24271844660194175
PM7_Chemical_Potential_ev	-4.775
PM7_Electronigativity_ev	4.775
PM7_Back_Donation_Energy_ev	-1.03
PM7_Electrophilicity_ev	2.767066140776699
OPENEYE_Name	(2~{S})-2-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclopentylamino)ethanol
SMILES	c1c(cc(c(c1C(F)(F)F)N)Br)C(CO)NC2CCCC2
Canonical_SMILES	OC[C@H](c1cc(Br)c(c(c1)C(F)(F)F)N)NC1CCCC1
InChI	1/C14H18BrF3N2O/c15-11-6-8(5-10(13(11)19)14(16,17)18)12(7-21)20-9-3-1-2-4-9/h5-6,9,12,20-21H,1-4,7,19H2
InChI_3D	1S/C14H18BrF3N2O/c15-11-6-8(5-10(13(11)19)14(16,17)18)12(7-21)20-9-3-1-2-4-9/h5-6,9,12,20-21H,1-4,7,19H2/t12-/m1/s1
AuxInfo	1/0/N:7,8,9,10,1,2,12,3,11,4,6,13,5,14,21,18,19,20,15,16,17/E:(1,2)(3,4)(16,17,18)/rA:39cCCCCCCCCCCCCCCNNOFFFBrHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;s7;s7;s8;s9s10;;s3s12;s4;s5;s11s13;s12;s14;s14;s14;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;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;-6.1635,-.8193,0;-6.3748,.1598,0;-5.1675,-.9231,0;-5.5055,.6631,0;-4.7639,-.0082,0;-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;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;-6.6606,-.8727,0;-6.1627,-1.3193,0;-6.579,.6162,0;-6.8499,.0041,0;-5.2706,-1.4124,0;-4.6915,-1.0764,0;-5.1335,.9971,0;-5.7993,1.0676,0;-4.4698,.3962,0;-2.3132,-1.4956,0;-1.4479,-.9944,0;-2.6324,.053,0;1.7365,2.5001,0;2.1673,1.7489,0;-3.2463,-1.381,0;-1.6286,-2.5437,0;
Duplicates	CHEMBL5190852_m2_s0_p0;CHEMBL5222081_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190852_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190852_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190852_m2_s0_p0.sdf