CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194238_p7 (2536834)

Formula C₂₃H₂₄Br₂N₃O

MW 518.27

InChIKey YTHXQUMIYFVOHA-IBJKZKQTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 6.44

logP 5.5151

PSA 62.65

MR 125.489

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.24159

PM7_Total_Energy_ev -4440.3727

PM7_Electronic_Energy_ev -37782.00709

PM7_Dipole_Debye 41.10191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.745

PM7_LUMO_Energy_ev -3.66

PM7_COSMO_Area_square_ang 444.36

PM7_COSMO_Volue_cubic_ang 512.23

PM7_Electron_Affinity_ev 3.66

PM7_Ionization_Energy_ev 10.745

PM7_Energy_Gap_ev 7.085

PM7_Global_Hardness_ev 3.5425

PM7_Global_Softness_ev 0.2822865208186309

PM7_Chemical_Potential_ev -7.2025

PM7_Electronigativity_ev 7.2025

PM7_Back_Donation_Energy_ev -0.885625

PM7_Electrophilicity_ev 7.321948659139026

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

SMILES c1cc(ccc1c2c(nc(cn2)OCC3CCC(CC3)[NH3+])c4ccc(cc4)Br)Br

Canonical_SMILES Brc1ccc(cc1)c1nc(OC[C@@H]2CC[C@@H](CC2)[NH3+])cnc1c1ccc(cc1)Br

InChI 1/C23H23Br2N3O/c24-18-7-3-16(4-8-18)22-23(17-5-9-19(25)10-6-17)28-21(13-27-22)29-14-15-1-11-20(26)12-2-15/h3-10,13,15,20H,1-2,11-12,14,26H2/p+1/fC23H24Br2N3O/h26H/q+1

InChI_3D 1S/C23H23Br2N3O/c24-18-7-3-16(4-8-18)22-23(17-5-9-19(25)10-6-17)28-21(13-27-22)29-14-15-1-11-20(26)12-2-15/h3-10,13,15,20H,1-2,11-12,14,26H2/p+1/t15-,20+

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,19,20,9,23,21,10,11,12,13,22,16,14,15,28,29,26,24,25,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNN+OBrBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;s10;s11s14;d9;;;s17;s18;s17s18;s19s20;s21;s9d14;d15s16;s22;s16s23;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s26;s26;s26;/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;2.2651,4.442,0;3.592,3.3242,0;2.9127,5.2108,0;4.2396,4.093,0;2.608,3.5026,0;3.9033,5.0402,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;3.9032,6.7902,0;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;1.8321,4.192,0;1.9441,4.8253,0;4.0243,3.0729,0;3.4192,2.855,0;2.4797,5.4607,0;3.0828,5.6809,0;4.6741,4.3404,0;4.5595,3.7087,0;2.1156,3.4162,0;4.396,5.1251,0;2.1052,2.504,0;3.1052,2.5011,0;3.4032,6.7901,0;4.4032,6.7902,0;3.9032,7.2902,0;

Duplicates CHEMBL5194238_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194238_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194238_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194238_p7.sdf

Formula	C₂₃H₂₄Br₂N₃O
MW	518.27
InChIKey	YTHXQUMIYFVOHA-IBJKZKQTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	6.44
logP	5.5151
PSA	62.65
MR	125.489
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.24159
PM7_Total_Energy_ev	-4440.3727
PM7_Electronic_Energy_ev	-37782.00709
PM7_Dipole_Debye	41.10191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.745
PM7_LUMO_Energy_ev	-3.66
PM7_COSMO_Area_square_ang	444.36
PM7_COSMO_Volue_cubic_ang	512.23
PM7_Electron_Affinity_ev	3.66
PM7_Ionization_Energy_ev	10.745
PM7_Energy_Gap_ev	7.085
PM7_Global_Hardness_ev	3.5425
PM7_Global_Softness_ev	0.2822865208186309
PM7_Chemical_Potential_ev	-7.2025
PM7_Electronigativity_ev	7.2025
PM7_Back_Donation_Energy_ev	-0.885625
PM7_Electrophilicity_ev	7.321948659139026
OPENEYE_Name	[4-[[5,6-bis(4-bromophenyl)pyrazin-2-yl]oxymethyl]cyclohexyl]ammonium
SMILES	c1cc(ccc1c2c(nc(cn2)OCC3CCC(CC3)[NH3+])c4ccc(cc4)Br)Br
Canonical_SMILES	Brc1ccc(cc1)c1nc(OC[C@@H]2CC[C@@H](CC2)[NH3+])cnc1c1ccc(cc1)Br
InChI	1/C23H23Br2N3O/c24-18-7-3-16(4-8-18)22-23(17-5-9-19(25)10-6-17)28-21(13-27-22)29-14-15-1-11-20(26)12-2-15/h3-10,13,15,20H,1-2,11-12,14,26H2/p+1/fC23H24Br2N3O/h26H/q+1
InChI_3D	1S/C23H23Br2N3O/c24-18-7-3-16(4-8-18)22-23(17-5-9-19(25)10-6-17)28-21(13-27-22)29-14-15-1-11-20(26)12-2-15/h3-10,13,15,20H,1-2,11-12,14,26H2/p+1/t15-,20+
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,19,20,9,23,21,10,11,12,13,22,16,14,15,28,29,26,24,25,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNN+OBrBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;s10;s11s14;d9;;;s17;s18;s17s18;s19s20;s21;s9d14;d15s16;s22;s16s23;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s26;s26;s26;/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;2.2651,4.442,0;3.592,3.3242,0;2.9127,5.2108,0;4.2396,4.093,0;2.608,3.5026,0;3.9033,5.0402,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;3.9032,6.7902,0;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;1.8321,4.192,0;1.9441,4.8253,0;4.0243,3.0729,0;3.4192,2.855,0;2.4797,5.4607,0;3.0828,5.6809,0;4.6741,4.3404,0;4.5595,3.7087,0;2.1156,3.4162,0;4.396,5.1251,0;2.1052,2.504,0;3.1052,2.5011,0;3.4032,6.7901,0;4.4032,6.7902,0;3.9032,7.2902,0;
Duplicates	CHEMBL5194238_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194238_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194238_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194238_p7.sdf