CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190852_m2_s0_p7 (2533113)

Formula C₁₄H₁₉BrF₃N₂O

MW 368.22

InChIKey BXMDIXZURKUADM-FZBFHCSQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 41

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 3.7

logP 3.1707

PSA 62.86

MR 80.4636

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.27208

PM7_Total_Energy_ev -4257.30488

PM7_Electronic_Energy_ev -28731.09273

PM7_Dipole_Debye 12.48495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.006

PM7_LUMO_Energy_ev -3.948

PM7_COSMO_Area_square_ang 323.67

PM7_COSMO_Volue_cubic_ang 367.38

PM7_Electron_Affinity_ev 3.948

PM7_Ionization_Energy_ev 12.006

PM7_Energy_Gap_ev 8.058

PM7_Global_Hardness_ev 4.029

PM7_Global_Softness_ev 0.2482005460412013

PM7_Chemical_Potential_ev -7.977

PM7_Electronigativity_ev 7.977

PM7_Back_Donation_Energy_ev -1.00725

PM7_Electrophilicity_ev 7.8968142218912885

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

SMILES c1c(cc(c(c1C(F)(F)F)N)Br)C(CO)[NH2+]C2CCCC2

Canonical_SMILES OC[C@H](c1cc(Br)c(c(c1)C(F)(F)F)N)[NH2+]C1CCCC1

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/p+1/fC14H19BrF3N2O/h20H/q+1

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/p+1/t12-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:40cCCCCCCCCCCCCCCNN+OFFFBrHHHHHHHHHHHHHHHHHHH/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;s16;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-5.3779,1.9972,0;-5.0713,2.9508,0;-4.5672,1.4093,0;-4.0668,2.952,0;-3.7602,1.9999,0;-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;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;-5.8351,2.1995,0;-5.6272,1.5638,0;-5.0199,3.4481,0;-5.5606,3.0535,0;-4.9011,1.0371,0;-4.2317,1.0386,0;-3.5776,3.0553,0;-4.1191,3.4492,0;-3.3033,2.203,0;-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 CHEMBL5190852_m2_s0_p7;CHEMBL5222081_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190852_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190852_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190852_m2_s0_p7.sdf

Formula	C₁₄H₁₉BrF₃N₂O
MW	368.22
InChIKey	BXMDIXZURKUADM-FZBFHCSQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	41
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	3.7
logP	3.1707
PSA	62.86
MR	80.4636
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.27208
PM7_Total_Energy_ev	-4257.30488
PM7_Electronic_Energy_ev	-28731.09273
PM7_Dipole_Debye	12.48495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.006
PM7_LUMO_Energy_ev	-3.948
PM7_COSMO_Area_square_ang	323.67
PM7_COSMO_Volue_cubic_ang	367.38
PM7_Electron_Affinity_ev	3.948
PM7_Ionization_Energy_ev	12.006
PM7_Energy_Gap_ev	8.058
PM7_Global_Hardness_ev	4.029
PM7_Global_Softness_ev	0.2482005460412013
PM7_Chemical_Potential_ev	-7.977
PM7_Electronigativity_ev	7.977
PM7_Back_Donation_Energy_ev	-1.00725
PM7_Electrophilicity_ev	7.8968142218912885
OPENEYE_Name	[(1~{S})-1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-hydroxy-ethyl]-cyclopentyl-ammonium
SMILES	c1c(cc(c(c1C(F)(F)F)N)Br)C(CO)[NH2+]C2CCCC2
Canonical_SMILES	OC[C@H](c1cc(Br)c(c(c1)C(F)(F)F)N)[NH2+]C1CCCC1
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/p+1/fC14H19BrF3N2O/h20H/q+1
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/p+1/t12-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:40cCCCCCCCCCCCCCCNN+OFFFBrHHHHHHHHHHHHHHHHHHH/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;s16;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-5.3779,1.9972,0;-5.0713,2.9508,0;-4.5672,1.4093,0;-4.0668,2.952,0;-3.7602,1.9999,0;-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;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;-5.8351,2.1995,0;-5.6272,1.5638,0;-5.0199,3.4481,0;-5.5606,3.0535,0;-4.9011,1.0371,0;-4.2317,1.0386,0;-3.5776,3.0553,0;-4.1191,3.4492,0;-3.3033,2.203,0;-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	CHEMBL5190852_m2_s0_p7;CHEMBL5222081_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190852_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190852_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190852_m2_s0_p7.sdf