CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194564_p7 (2537180)

Formula C₂₁H₂₂Br₂N₃O

MW 492.23

InChIKey IXQXBBYLUCETOA-JTOQYEIPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.03

logP 4.6878

PSA 51.62

MR 118.083

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 204.58272

PM7_Total_Energy_ev -4167.13536

PM7_Electronic_Energy_ev -33276.9609

PM7_Dipole_Debye 45.11923

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.784

PM7_LUMO_Energy_ev -4.231

PM7_COSMO_Area_square_ang 437.99

PM7_COSMO_Volue_cubic_ang 481.79

PM7_Electron_Affinity_ev 4.231

PM7_Ionization_Energy_ev 10.784

PM7_Energy_Gap_ev 6.553

PM7_Global_Hardness_ev 3.2765

PM7_Global_Softness_ev 0.3052037234854265

PM7_Chemical_Potential_ev -7.5075

PM7_Electronigativity_ev 7.5075

PM7_Back_Donation_Energy_ev -0.819125

PM7_Electrophilicity_ev 8.601031016328399

OPENEYE_Name 4-[5,6-bis(4-bromophenyl)pyrazin-2-yl]oxybutyl-methyl-ammonium

SMILES c1cc(ccc1c2c(nc(cn2)OCCCC[NH2+]C)c3ccc(cc3)Br)Br

Canonical_SMILES C[NH2+]CCCCOc1cnc(c(n1)c1ccc(cc1)Br)c1ccc(cc1)Br

InChI 1/C21H21Br2N3O/c1-24-12-2-3-13-27-19-14-25-20(15-4-8-17(22)9-5-15)21(26-19)16-6-10-18(23)11-7-16/h4-11,14,24H,2-3,12-13H2,1H3/p+1/fC21H22Br2N3O/h24H/q+1

InChI_3D 1S/C21H21Br2N3O/c1-24-12-2-3-13-27-19-14-25-20(15-4-8-17(22)9-5-15)21(26-19)16-6-10-18(23)11-7-16/h4-11,14,24H,2-3,12-13H2,1H3/p+1

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,6,7,8,20,21,9,10,11,12,13,16,14,15,26,27,24,22,23,25/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNN+OBrBrHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;s10;s11s14;d9;;;s18;s18;s19;s9d14;d15s16;s17s20;s16s21;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s24;/rC:-1.51,-1.8771,0;-2.3796,-.3758,0;-1.7306,.9976,0;-.8675,2.5026,0;-2.3799,-2.3809,0;-3.2495,-.8796,0;-2.6026,1.4977,0;-1.7394,3.0027,0;1.7348,0,0;-1.5143,-.8771,0;-.8675,1.5026,0;-3.254,-1.8847,0;-2.6114,2.5028,0;;0,1.0051,0;1.7348,1.0051,0;2.6196,7.5026,0;2.6109,4.5026,0;2.608,3.5026,0;2.6138,5.5026,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;2.6167,6.5026,0;2.6023,1.5026,0;-4.1193,-2.3859,0;-3.4789,3.0003,0;-1.0763,-2.1259,0;-2.3796,.1242,0;-1.7284,.4976,0;-.4348,2.7532,0;-2.3777,-2.8809,0;-3.6821,-.6289,0;-3.0341,1.2451,0;-1.7394,3.5027,0;2.1675,-.2506,0;3.1196,7.5011,0;2.1196,7.504,0;2.6211,8.0026,0;2.1109,4.504,0;3.1109,4.5011,0;3.108,3.5011,0;2.108,3.504,0;2.1138,5.504,0;3.1138,5.5011,0;3.1052,2.5011,0;2.1052,2.504,0;3.1167,6.5011,0;2.1167,6.504,0;

Duplicates CHEMBL5194564_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194564_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194564_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194564_p7.sdf

Formula	C₂₁H₂₂Br₂N₃O
MW	492.23
InChIKey	IXQXBBYLUCETOA-JTOQYEIPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.03
logP	4.6878
PSA	51.62
MR	118.083
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	204.58272
PM7_Total_Energy_ev	-4167.13536
PM7_Electronic_Energy_ev	-33276.9609
PM7_Dipole_Debye	45.11923
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.784
PM7_LUMO_Energy_ev	-4.231
PM7_COSMO_Area_square_ang	437.99
PM7_COSMO_Volue_cubic_ang	481.79
PM7_Electron_Affinity_ev	4.231
PM7_Ionization_Energy_ev	10.784
PM7_Energy_Gap_ev	6.553
PM7_Global_Hardness_ev	3.2765
PM7_Global_Softness_ev	0.3052037234854265
PM7_Chemical_Potential_ev	-7.5075
PM7_Electronigativity_ev	7.5075
PM7_Back_Donation_Energy_ev	-0.819125
PM7_Electrophilicity_ev	8.601031016328399
OPENEYE_Name	4-[5,6-bis(4-bromophenyl)pyrazin-2-yl]oxybutyl-methyl-ammonium
SMILES	c1cc(ccc1c2c(nc(cn2)OCCCC[NH2+]C)c3ccc(cc3)Br)Br
Canonical_SMILES	C[NH2+]CCCCOc1cnc(c(n1)c1ccc(cc1)Br)c1ccc(cc1)Br
InChI	1/C21H21Br2N3O/c1-24-12-2-3-13-27-19-14-25-20(15-4-8-17(22)9-5-15)21(26-19)16-6-10-18(23)11-7-16/h4-11,14,24H,2-3,12-13H2,1H3/p+1/fC21H22Br2N3O/h24H/q+1
InChI_3D	1S/C21H21Br2N3O/c1-24-12-2-3-13-27-19-14-25-20(15-4-8-17(22)9-5-15)21(26-19)16-6-10-18(23)11-7-16/h4-11,14,24H,2-3,12-13H2,1H3/p+1
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,6,7,8,20,21,9,10,11,12,13,16,14,15,26,27,24,22,23,25/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNN+OBrBrHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;s10;s11s14;d9;;;s18;s18;s19;s9d14;d15s16;s17s20;s16s21;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s24;/rC:-1.51,-1.8771,0;-2.3796,-.3758,0;-1.7306,.9976,0;-.8675,2.5026,0;-2.3799,-2.3809,0;-3.2495,-.8796,0;-2.6026,1.4977,0;-1.7394,3.0027,0;1.7348,0,0;-1.5143,-.8771,0;-.8675,1.5026,0;-3.254,-1.8847,0;-2.6114,2.5028,0;;0,1.0051,0;1.7348,1.0051,0;2.6196,7.5026,0;2.6109,4.5026,0;2.608,3.5026,0;2.6138,5.5026,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;2.6167,6.5026,0;2.6023,1.5026,0;-4.1193,-2.3859,0;-3.4789,3.0003,0;-1.0763,-2.1259,0;-2.3796,.1242,0;-1.7284,.4976,0;-.4348,2.7532,0;-2.3777,-2.8809,0;-3.6821,-.6289,0;-3.0341,1.2451,0;-1.7394,3.5027,0;2.1675,-.2506,0;3.1196,7.5011,0;2.1196,7.504,0;2.6211,8.0026,0;2.1109,4.504,0;3.1109,4.5011,0;3.108,3.5011,0;2.108,3.504,0;2.1138,5.504,0;3.1138,5.5011,0;3.1052,2.5011,0;2.1052,2.504,0;3.1167,6.5011,0;2.1167,6.504,0;
Duplicates	CHEMBL5194564_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194564_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194564_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194564_p7.sdf