CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186459_m1_s0_p7 (2528313)

Formula C₁₅H₂₁BrN₃O

MW 339.25

InChIKey YJIAASBBAYPLMH-OWQKNTEQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 42

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 2.71

logP 2.41368

PSA 86.65

MR 84.9836

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.97692

PM7_Total_Energy_ev -3195.57758

PM7_Electronic_Energy_ev -23900.89496

PM7_Dipole_Debye 11.32264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.905

PM7_LUMO_Energy_ev -3.909

PM7_COSMO_Area_square_ang 326.18

PM7_COSMO_Volue_cubic_ang 369.75

PM7_Electron_Affinity_ev 3.909

PM7_Ionization_Energy_ev 11.905

PM7_Energy_Gap_ev 7.996

PM7_Global_Hardness_ev 3.998

PM7_Global_Softness_ev 0.25012506253126565

PM7_Chemical_Potential_ev -7.907

PM7_Electronigativity_ev 7.907

PM7_Back_Donation_Energy_ev -0.9995

PM7_Electrophilicity_ev 7.818990620310155

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

SMILES C(#N)c1cc(cc(c1N)Br)C(CO)[NH2+]C2CCCCC2

Canonical_SMILES N#Cc1cc(cc(c1N)Br)[C@H]([NH2+]C1CCCCC1)CO

InChI 1/C15H20BrN3O/c16-13-7-10(6-11(8-17)15(13)18)14(9-20)19-12-4-2-1-3-5-12/h6-7,12,14,19-20H,1-5,9,18H2/p+1/fC15H21BrN3O/h19H/q+1

InChI_3D 1S/C15H20BrN3O/c16-13-7-10(6-11(8-17)15(13)18)14(9-20)19-12-4-2-1-3-5-12/h6-7,12,14,19-20H,1-5,9,18H2/p+1/t14-/m1/s1

AuxInfo 1/1/N:8,9,10,11,12,2,3,1,14,5,4,13,7,15,6,20,16,17,18,19/E:(2,3)(4,5)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCNNN+OBrHHHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;s2d3;s4;s3d6;;s8;s8;s9;s10;s11s12;;s5s14;t1;s6;s13s15;s14;s7;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s17;s17;s18;s19;s18;/rC:-1.7328,-.0038,0;;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;6.092,-1.0321,0;5.4511,-.2645,0;5.7532,-1.973,0;4.4612,-.4395,0;4.7634,-2.148,0;4.1124,-1.3822,0;1.2315,-.8691,0;1.7328,-.0038,0;-2.5981,-.505,0;-1.735,2.0001,0;2.5981,-.505,0;.7303,-1.7344,0;0,3.0104,0;0,-.5,0;1.3012,1.7514,0;6.5254,-1.2814,0;6.4136,-.6492,0;5.8844,-.0151,0;5.2803,.2054,0;5.754,-2.473,0;6.2458,-2.0586,0;4.462,.0605,0;3.9691,-.351,0;4.3315,-2.4,0;4.9356,-2.6175,0;3.7919,-1.766,0;1.6642,-1.1197,0;.7989,-.6184,0;1.9834,.4289,0;-2.1673,1.7489,0;-1.7365,2.5001,0;2.3475,-.9377,0;.9797,-2.1677,0;2.8487,-.0724,0;

Duplicates CHEMBL5186459_m1_s0_p7;CHEMBL5222099_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186459_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186459_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186459_m1_s0_p7.sdf

Formula	C₁₅H₂₁BrN₃O
MW	339.25
InChIKey	YJIAASBBAYPLMH-OWQKNTEQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	42
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	2.71
logP	2.41368
PSA	86.65
MR	84.9836
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.97692
PM7_Total_Energy_ev	-3195.57758
PM7_Electronic_Energy_ev	-23900.89496
PM7_Dipole_Debye	11.32264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.905
PM7_LUMO_Energy_ev	-3.909
PM7_COSMO_Area_square_ang	326.18
PM7_COSMO_Volue_cubic_ang	369.75
PM7_Electron_Affinity_ev	3.909
PM7_Ionization_Energy_ev	11.905
PM7_Energy_Gap_ev	7.996
PM7_Global_Hardness_ev	3.998
PM7_Global_Softness_ev	0.25012506253126565
PM7_Chemical_Potential_ev	-7.907
PM7_Electronigativity_ev	7.907
PM7_Back_Donation_Energy_ev	-0.9995
PM7_Electrophilicity_ev	7.818990620310155
OPENEYE_Name	[(1~{S})-1-(4-amino-3-bromo-5-cyano-phenyl)-2-hydroxy-ethyl]-cyclohexyl-ammonium
SMILES	C(#N)c1cc(cc(c1N)Br)C(CO)[NH2+]C2CCCCC2
Canonical_SMILES	N#Cc1cc(cc(c1N)Br)[C@H]([NH2+]C1CCCCC1)CO
InChI	1/C15H20BrN3O/c16-13-7-10(6-11(8-17)15(13)18)14(9-20)19-12-4-2-1-3-5-12/h6-7,12,14,19-20H,1-5,9,18H2/p+1/fC15H21BrN3O/h19H/q+1
InChI_3D	1S/C15H20BrN3O/c16-13-7-10(6-11(8-17)15(13)18)14(9-20)19-12-4-2-1-3-5-12/h6-7,12,14,19-20H,1-5,9,18H2/p+1/t14-/m1/s1
AuxInfo	1/1/N:8,9,10,11,12,2,3,1,14,5,4,13,7,15,6,20,16,17,18,19/E:(2,3)(4,5)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCNNN+OBrHHHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;s2d3;s4;s3d6;;s8;s8;s9;s10;s11s12;;s5s14;t1;s6;s13s15;s14;s7;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s17;s17;s18;s19;s18;/rC:-1.7328,-.0038,0;;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;6.092,-1.0321,0;5.4511,-.2645,0;5.7532,-1.973,0;4.4612,-.4395,0;4.7634,-2.148,0;4.1124,-1.3822,0;1.2315,-.8691,0;1.7328,-.0038,0;-2.5981,-.505,0;-1.735,2.0001,0;2.5981,-.505,0;.7303,-1.7344,0;0,3.0104,0;0,-.5,0;1.3012,1.7514,0;6.5254,-1.2814,0;6.4136,-.6492,0;5.8844,-.0151,0;5.2803,.2054,0;5.754,-2.473,0;6.2458,-2.0586,0;4.462,.0605,0;3.9691,-.351,0;4.3315,-2.4,0;4.9356,-2.6175,0;3.7919,-1.766,0;1.6642,-1.1197,0;.7989,-.6184,0;1.9834,.4289,0;-2.1673,1.7489,0;-1.7365,2.5001,0;2.3475,-.9377,0;.9797,-2.1677,0;2.8487,-.0724,0;
Duplicates	CHEMBL5186459_m1_s0_p7;CHEMBL5222099_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186459_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186459_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186459_m1_s0_p7.sdf