CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194564_p0 (2537179)

Formula C₂₁H₂₁Br₂N₃O

MW 491.22

InChIKey IXQXBBYLUCETOA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.03

logP 6.1049

PSA 47.04

MR 116.826

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.29185

PM7_Total_Energy_ev -4160.28432

PM7_Electronic_Energy_ev -32926.16898

PM7_Dipole_Debye 3.96068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.178

PM7_LUMO_Energy_ev -0.919

PM7_COSMO_Area_square_ang 434.59

PM7_COSMO_Volue_cubic_ang 477.69

PM7_Electron_Affinity_ev 0.919

PM7_Ionization_Energy_ev 9.178

PM7_Energy_Gap_ev 8.259

PM7_Global_Hardness_ev 4.1295

PM7_Global_Softness_ev 0.242160067804819

PM7_Chemical_Potential_ev -5.0485

PM7_Electronigativity_ev 5.0485

PM7_Back_Donation_Energy_ev -1.032375

PM7_Electrophilicity_ev 3.086009474512653

OPENEYE_Name 4-[5,6-bis(4-bromophenyl)pyrazin-2-yl]oxy-~{N}-methyl-butan-1-amine

SMILES c1cc(ccc1c2c(nc(cn2)OCCCCNC)c3ccc(cc3)Br)Br

Canonical_SMILES CNCCCCOc1cnc(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

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

AuxInfo 1/0/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)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOBrBrHHHHHHHHHHHHHHHHHHHHH/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;/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;3.4842,7.0001,0;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;3.7329,6.5663,0;3.2354,7.4338,0;3.9179,7.2488,0;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;2.1844,6.7538,0;

Duplicates CHEMBL5194564_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194564_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194564_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194564_p0.sdf

Formula	C₂₁H₂₁Br₂N₃O
MW	491.22
InChIKey	IXQXBBYLUCETOA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.03
logP	6.1049
PSA	47.04
MR	116.826
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.29185
PM7_Total_Energy_ev	-4160.28432
PM7_Electronic_Energy_ev	-32926.16898
PM7_Dipole_Debye	3.96068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.178
PM7_LUMO_Energy_ev	-0.919
PM7_COSMO_Area_square_ang	434.59
PM7_COSMO_Volue_cubic_ang	477.69
PM7_Electron_Affinity_ev	0.919
PM7_Ionization_Energy_ev	9.178
PM7_Energy_Gap_ev	8.259
PM7_Global_Hardness_ev	4.1295
PM7_Global_Softness_ev	0.242160067804819
PM7_Chemical_Potential_ev	-5.0485
PM7_Electronigativity_ev	5.0485
PM7_Back_Donation_Energy_ev	-1.032375
PM7_Electrophilicity_ev	3.086009474512653
OPENEYE_Name	4-[5,6-bis(4-bromophenyl)pyrazin-2-yl]oxy-~{N}-methyl-butan-1-amine
SMILES	c1cc(ccc1c2c(nc(cn2)OCCCCNC)c3ccc(cc3)Br)Br
Canonical_SMILES	CNCCCCOc1cnc(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
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
AuxInfo	1/0/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)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOBrBrHHHHHHHHHHHHHHHHHHHHH/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;/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;3.4842,7.0001,0;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;3.7329,6.5663,0;3.2354,7.4338,0;3.9179,7.2488,0;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;2.1844,6.7538,0;
Duplicates	CHEMBL5194564_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194564_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194564_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194564_p0.sdf