CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191177_p7 (2533470)

Formula C₂₂H₂₀Br₄N₃O

MW 662.04

InChIKey GBLQUXIMIFKTJV-QHUWFVAGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

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 2

XLogP3 0

XLogP 7.4

logP 7.782

PSA 51.62

MR 139.796

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 215.44694

PM7_Total_Energy_ev -4707.89106

PM7_Electronic_Energy_ev -40050.10811

PM7_Dipole_Debye 43.0526

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.906

PM7_LUMO_Energy_ev -3.909

PM7_COSMO_Area_square_ang 469.79

PM7_COSMO_Volue_cubic_ang 552.77

PM7_Electron_Affinity_ev 3.909

PM7_Ionization_Energy_ev 10.906

PM7_Energy_Gap_ev 6.997

PM7_Global_Hardness_ev 3.4985

PM7_Global_Softness_ev 0.28583678719451194

PM7_Chemical_Potential_ev -7.4075

PM7_Electronigativity_ev 7.4075

PM7_Back_Donation_Energy_ev -0.874625

PM7_Electrophilicity_ev 7.842083214234672

OPENEYE_Name 2,3-bis(3,4-dibromophenyl)-5-(piperidin-1-ium-4-ylmethoxy)pyrazine

SMILES c1cc(c(cc1c2c(nc(cn2)OCC3CC[NH2+]CC3)c4ccc(c(c4)Br)Br)Br)Br

Canonical_SMILES Brc1cc(ccc1Br)c1nc(OCC2CC[NH2+]CC2)cnc1c1ccc(c(c1)Br)Br

InChI 1/C22H19Br4N3O/c23-16-3-1-14(9-18(16)25)21-22(15-2-4-17(24)19(26)10-15)29-20(11-28-21)30-12-13-5-7-27-8-6-13/h1-4,9-11,13,27H,5-8,12H2/p+1/fC22H20Br4N3O/h27H/q+1

InChI_3D 1S/C22H19Br4N3O/c23-16-3-1-14(9-18(16)25)21-22(15-2-4-17(24)19(26)10-15)29-20(11-28-21)30-12-13-5-7-27-8-6-13/h1-4,9-11,13,27H,5-8,12H2/p+1

AuxInfo 1/1/N:1,2,3,4,17,18,19,20,5,6,7,22,21,8,9,10,11,12,13,16,14,15,27,28,29,30,25,23,24,26/E:(5,6)(7,8)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNN+OBrBrBrBrHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s3;s4;s5d10;s6d11;s8;s9s14;d7;;;s17;s18;s17s18;s21;s7d14;d15s16;s19s20;s16s22;s10;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s25;s25;/rC:-1.5144,-1.8771,0;-1.7328,1.0013,0;-2.3776,-2.3821,0;-2.6025,1.4951,0;-2.3863,-.377,0;-.8718,2.5078,0;1.7348,0,0;-1.5143,-.8771,0;-.8675,1.5026,0;-3.2495,-1.882,0;-2.6068,2.5003,0;-3.2583,-.8769,0;-1.7415,3.0117,0;;0,1.0051,0;1.7348,1.0051,0;2.2673,5.192,0;3.5942,4.0742,0;2.9149,5.9608,0;4.2418,4.843,0;2.6102,4.2526,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;3.9054,5.7902,0;2.6023,1.5026,0;-4.1126,-2.387,0;-3.4765,2.9939,0;-4.1257,-.3793,0;-1.7459,4.0117,0;-1.0807,-2.1259,0;-1.7306,.5013,0;-2.3754,-2.8821,0;-3.034,1.2426,0;-2.3862,.123,0;-.4392,2.7584,0;2.1675,-.2506,0;1.8343,4.942,0;1.9462,5.5753,0;4.0265,3.8229,0;3.4214,3.605,0;2.4818,6.2107,0;3.0849,6.4309,0;4.6763,5.0904,0;4.5617,4.4587,0;2.1177,4.1662,0;3.1052,2.5011,0;2.1052,2.504,0;3.9054,6.2902,0;4.3982,5.8751,0;

Duplicates CHEMBL5191177_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191177_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191177_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191177_p7.sdf

Formula	C₂₂H₂₀Br₄N₃O
MW	662.04
InChIKey	GBLQUXIMIFKTJV-QHUWFVAGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
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	2
XLogP3	0
XLogP	7.4
logP	7.782
PSA	51.62
MR	139.796
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	215.44694
PM7_Total_Energy_ev	-4707.89106
PM7_Electronic_Energy_ev	-40050.10811
PM7_Dipole_Debye	43.0526
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.906
PM7_LUMO_Energy_ev	-3.909
PM7_COSMO_Area_square_ang	469.79
PM7_COSMO_Volue_cubic_ang	552.77
PM7_Electron_Affinity_ev	3.909
PM7_Ionization_Energy_ev	10.906
PM7_Energy_Gap_ev	6.997
PM7_Global_Hardness_ev	3.4985
PM7_Global_Softness_ev	0.28583678719451194
PM7_Chemical_Potential_ev	-7.4075
PM7_Electronigativity_ev	7.4075
PM7_Back_Donation_Energy_ev	-0.874625
PM7_Electrophilicity_ev	7.842083214234672
OPENEYE_Name	2,3-bis(3,4-dibromophenyl)-5-(piperidin-1-ium-4-ylmethoxy)pyrazine
SMILES	c1cc(c(cc1c2c(nc(cn2)OCC3CC[NH2+]CC3)c4ccc(c(c4)Br)Br)Br)Br
Canonical_SMILES	Brc1cc(ccc1Br)c1nc(OCC2CC[NH2+]CC2)cnc1c1ccc(c(c1)Br)Br
InChI	1/C22H19Br4N3O/c23-16-3-1-14(9-18(16)25)21-22(15-2-4-17(24)19(26)10-15)29-20(11-28-21)30-12-13-5-7-27-8-6-13/h1-4,9-11,13,27H,5-8,12H2/p+1/fC22H20Br4N3O/h27H/q+1
InChI_3D	1S/C22H19Br4N3O/c23-16-3-1-14(9-18(16)25)21-22(15-2-4-17(24)19(26)10-15)29-20(11-28-21)30-12-13-5-7-27-8-6-13/h1-4,9-11,13,27H,5-8,12H2/p+1
AuxInfo	1/1/N:1,2,3,4,17,18,19,20,5,6,7,22,21,8,9,10,11,12,13,16,14,15,27,28,29,30,25,23,24,26/E:(5,6)(7,8)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNN+OBrBrBrBrHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s3;s4;s5d10;s6d11;s8;s9s14;d7;;;s17;s18;s17s18;s21;s7d14;d15s16;s19s20;s16s22;s10;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s25;s25;/rC:-1.5144,-1.8771,0;-1.7328,1.0013,0;-2.3776,-2.3821,0;-2.6025,1.4951,0;-2.3863,-.377,0;-.8718,2.5078,0;1.7348,0,0;-1.5143,-.8771,0;-.8675,1.5026,0;-3.2495,-1.882,0;-2.6068,2.5003,0;-3.2583,-.8769,0;-1.7415,3.0117,0;;0,1.0051,0;1.7348,1.0051,0;2.2673,5.192,0;3.5942,4.0742,0;2.9149,5.9608,0;4.2418,4.843,0;2.6102,4.2526,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;3.9054,5.7902,0;2.6023,1.5026,0;-4.1126,-2.387,0;-3.4765,2.9939,0;-4.1257,-.3793,0;-1.7459,4.0117,0;-1.0807,-2.1259,0;-1.7306,.5013,0;-2.3754,-2.8821,0;-3.034,1.2426,0;-2.3862,.123,0;-.4392,2.7584,0;2.1675,-.2506,0;1.8343,4.942,0;1.9462,5.5753,0;4.0265,3.8229,0;3.4214,3.605,0;2.4818,6.2107,0;3.0849,6.4309,0;4.6763,5.0904,0;4.5617,4.4587,0;2.1177,4.1662,0;3.1052,2.5011,0;2.1052,2.504,0;3.9054,6.2902,0;4.3982,5.8751,0;
Duplicates	CHEMBL5191177_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191177_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191177_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191177_p7.sdf