CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194651_m2_s0_p7 (2537281)

Formula C₁₃H₁₉BrN₃O

MW 313.22

InChIKey CWWAJEKGRVRUAY-ZBBUJDRWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 1.87948

PSA 86.65

MR 77.5216

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.90763

PM7_Total_Energy_ev -2922.89897

PM7_Electronic_Energy_ev -20519.26004

PM7_Dipole_Debye 12.50119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.954

PM7_LUMO_Energy_ev -3.977

PM7_COSMO_Area_square_ang 303.37

PM7_COSMO_Volue_cubic_ang 343.63

PM7_Electron_Affinity_ev 3.977

PM7_Ionization_Energy_ev 11.954

PM7_Energy_Gap_ev 7.977

PM7_Global_Hardness_ev 3.9885

PM7_Global_Softness_ev 0.2507208223642974

PM7_Chemical_Potential_ev -7.9655

PM7_Electronigativity_ev 7.9655

PM7_Back_Donation_Energy_ev -0.997125

PM7_Electrophilicity_ev 7.954016578914379

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

SMILES C(#N)c1cc(cc(c1N)Br)C(CO)[NH2+]C(C)(C)C

Canonical_SMILES N#Cc1cc(cc(c1N)Br)[C@H]([NH2+]C(C)(C)C)CO

InChI 1/C13H18BrN3O/c1-13(2,3)17-11(7-18)8-4-9(6-15)12(16)10(14)5-8/h4-5,11,17-18H,7,16H2,1-3H3/p+1/fC13H19BrN3O/h17H/q+1

InChI_3D 1S/C13H18BrN3O/c1-13(2,3)17-11(7-18)8-4-9(6-15)12(16)10(14)5-8/h4-5,11,17-18H,7,16H2,1-3H3/p+1/t11-/m1/s1

AuxInfo 1/1/N:8,9,10,2,3,1,11,5,4,7,12,6,13,18,14,15,16,17/E:(1,2,3)/F:m/E:m/rA:37cCCCCCCCCCCCCCNNN+OBrHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;s2d3;s4;s3d6;;;;;s5s11;s8s9s10;t1;s6;s12s13;s11;s7;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s15;s15;s16;s17;s16;/rC:-1.7328,-.0038,0;;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;.878,-2.9756,0;.514,-1.609,0;2.2446,-2.6116,0;2.883,.4856,0;2.3818,-.3797,0;1.3793,-2.1103,0;-2.5981,-.505,0;-1.735,2.0001,0;1.8805,-1.245,0;3.3843,1.3509,0;0,3.0104,0;0,-.5,0;1.3012,1.7514,0;1.3107,-3.2262,0;.4454,-2.725,0;.6274,-3.4082,0;.2633,-2.0417,0;.0813,-1.3584,0;.7646,-1.1764,0;2.4952,-2.1789,0;2.6772,-2.8622,0;1.9939,-3.0442,0;2.4504,.7362,0;3.3157,.235,0;2.8144,-.6303,0;-2.1673,1.7489,0;-1.7365,2.5001,0;2.3132,-1.4956,0;3.1349,1.7843,0;1.4479,-.9944,0;

Duplicates CHEMBL5194651_m2_s0_p7;CHEMBL5222287_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194651_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194651_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194651_m2_s0_p7.sdf

Formula	C₁₃H₁₉BrN₃O
MW	313.22
InChIKey	CWWAJEKGRVRUAY-ZBBUJDRWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	1.87948
PSA	86.65
MR	77.5216
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.90763
PM7_Total_Energy_ev	-2922.89897
PM7_Electronic_Energy_ev	-20519.26004
PM7_Dipole_Debye	12.50119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.954
PM7_LUMO_Energy_ev	-3.977
PM7_COSMO_Area_square_ang	303.37
PM7_COSMO_Volue_cubic_ang	343.63
PM7_Electron_Affinity_ev	3.977
PM7_Ionization_Energy_ev	11.954
PM7_Energy_Gap_ev	7.977
PM7_Global_Hardness_ev	3.9885
PM7_Global_Softness_ev	0.2507208223642974
PM7_Chemical_Potential_ev	-7.9655
PM7_Electronigativity_ev	7.9655
PM7_Back_Donation_Energy_ev	-0.997125
PM7_Electrophilicity_ev	7.954016578914379
OPENEYE_Name	[(1~{S})-1-(4-amino-3-bromo-5-cyano-phenyl)-2-hydroxy-ethyl]-~{tert}-butyl-ammonium
SMILES	C(#N)c1cc(cc(c1N)Br)C(CO)[NH2+]C(C)(C)C
Canonical_SMILES	N#Cc1cc(cc(c1N)Br)[C@H]([NH2+]C(C)(C)C)CO
InChI	1/C13H18BrN3O/c1-13(2,3)17-11(7-18)8-4-9(6-15)12(16)10(14)5-8/h4-5,11,17-18H,7,16H2,1-3H3/p+1/fC13H19BrN3O/h17H/q+1
InChI_3D	1S/C13H18BrN3O/c1-13(2,3)17-11(7-18)8-4-9(6-15)12(16)10(14)5-8/h4-5,11,17-18H,7,16H2,1-3H3/p+1/t11-/m1/s1
AuxInfo	1/1/N:8,9,10,2,3,1,11,5,4,7,12,6,13,18,14,15,16,17/E:(1,2,3)/F:m/E:m/rA:37cCCCCCCCCCCCCCNNN+OBrHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;s2d3;s4;s3d6;;;;;s5s11;s8s9s10;t1;s6;s12s13;s11;s7;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s15;s15;s16;s17;s16;/rC:-1.7328,-.0038,0;;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;.878,-2.9756,0;.514,-1.609,0;2.2446,-2.6116,0;2.883,.4856,0;2.3818,-.3797,0;1.3793,-2.1103,0;-2.5981,-.505,0;-1.735,2.0001,0;1.8805,-1.245,0;3.3843,1.3509,0;0,3.0104,0;0,-.5,0;1.3012,1.7514,0;1.3107,-3.2262,0;.4454,-2.725,0;.6274,-3.4082,0;.2633,-2.0417,0;.0813,-1.3584,0;.7646,-1.1764,0;2.4952,-2.1789,0;2.6772,-2.8622,0;1.9939,-3.0442,0;2.4504,.7362,0;3.3157,.235,0;2.8144,-.6303,0;-2.1673,1.7489,0;-1.7365,2.5001,0;2.3132,-1.4956,0;3.1349,1.7843,0;1.4479,-.9944,0;
Duplicates	CHEMBL5194651_m2_s0_p7;CHEMBL5222287_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194651_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194651_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194651_m2_s0_p7.sdf