CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199605_m2_p7 (2542591)

Formula C₃₀H₃₂Br₂N₆O₃

MW 684.43

InChIKey QWNBETRKTYYDAX-IYBUZCLBNA-P

Entry_Date 2023-10-01

Net_Charge 2

Number_Atoms 73

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.57

logP 3.0102

PSA 138.75

MR 174.941

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 302.21275

PM7_Total_Energy_ev -6550.22453

PM7_Electronic_Energy_ev -71322.05814

PM7_Dipole_Debye 25.88968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.382

PM7_LUMO_Energy_ev -5.676

PM7_COSMO_Area_square_ang 540.09

PM7_COSMO_Volue_cubic_ang 693.14

PM7_Electron_Affinity_ev 5.676

PM7_Ionization_Energy_ev 12.382

PM7_Energy_Gap_ev 6.706

PM7_Global_Hardness_ev 3.353

PM7_Global_Softness_ev 0.29824038174768863

PM7_Chemical_Potential_ev -9.029

PM7_Electronigativity_ev 9.029

PM7_Back_Donation_Energy_ev -0.83825

PM7_Electrophilicity_ev 12.156701610498061

OPENEYE_Name 3-[3-(3-azaniumylpropyl)-5,5-bis[(6-bromo-2-quinolyl)methyl]-2,4,6-trioxo-hexahydropyrimidin-1-yl]propylammonium

SMILES c1cc(nc2c1cc(cc2)Br)CC3(C(=O)N(C(=O)N(C3=O)CCC[NH3+])CCC[NH3+])Cc4ccc5cc(ccc5n4)Br

Canonical_SMILES [NH3+]CCCN1C(=O)N(CCC[NH3+])C(=O)C(C1=O)(Cc1ccc2c(n1)ccc(c2)Br)Cc1ccc2c(n1)ccc(c2)Br

InChI 1/C30H30Br2N6O3/c31-21-5-9-25-19(15-21)3-7-23(35-25)17-30(18-24-8-4-20-16-22(32)6-10-26(20)36-24)27(39)37(13-1-11-33)29(41)38(28(30)40)14-2-12-34/h3-10,15-16H,1-2,11-14,17-18,33-34H2/p+2/fC30H32Br2N6O3/h33-34H/q+2

InChI_3D 1S/C30H30Br2N6O3/c31-21-5-9-25-19(15-21)3-7-23(35-25)17-30(18-24-8-4-20-16-22(32)6-10-26(20)36-24)27(39)37(13-1-11-33)29(41)38(28(30)40)14-2-12-34/h3-10,15-16H,1-2,11-14,17-18,33-34H2/p+2

AuxInfo 1/1/N:25,26,1,2,5,6,7,8,3,4,29,30,27,28,9,10,23,24,11,12,15,16,17,18,13,14,19,20,21,22,40,41,35,36,31,32,33,34,37,38,39/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(31,32)(33,34)(35,36)(37,38)(39,40)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;d1;d2;;;s1s9;s2s10;s3d11;s4d12;s5d9;s6d10;s7;s8;;;;s19s20;s17s22;s18s22;;;s25;s26;s25;s26;s13d17;s14d18;s19s21s27;s20s21s28;s29;s30;d19;d20;d21;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s35;s35;s36;s36;s35;s36;/rC:2.6039,-.5053,0;1.8315,4.7172,0;.8707,1.5185,0;3.5255,6.7739,0;0,1.0089,0;2.8731,7.5435,0;3.4805,-.0073,0;2.4734,3.9398,0;.8707,-.4993,0;1.538,6.4254,0;1.7371,0,0;2.1795,5.6582,0;1.7414,1.0089,0;3.1739,5.8283,0;;1.8794,7.3692,0;3.4848,1.0014,0;3.4677,4.1098,0;5.8737,2.7574,0;5.56,1.051,0;7.1946,1.6328,0;5.2222,1.9921,0;4.3535,1.4968,0;4.1057,3.3397,0;8.1597,4.1044,0;7.211,-1.0176,0;7.5114,3.343,0;6.877,-.0751,0;8.808,4.8658,0;8.1536,-.6837,0;2.6125,1.5125,0;3.8204,5.0573,0;6.8632,2.5815,0;6.5431,.8675,0;9.4563,5.6272,0;9.0962,-.3497,0;5.5357,3.6986,0;4.9118,.2896,0;8.1776,1.4493,0;-.8653,-.5013,0;1.2362,8.1349,0;2.6011,-1.0053,0;1.3385,4.6336,0;.8707,2.0185,0;4.018,6.8603,0;-.4338,1.2576,0;3.0432,8.0137,0;3.9121,-.2597,0;2.2993,3.4711,0;.8712,-.9993,0;1.0456,6.3385,0;4.1058,1.9311,0;4.6012,1.0624,0;4.4907,3.6587,0;3.7207,3.0207,0;8.5404,3.7802,0;7.779,4.4285,0;7.378,-1.4889,0;6.7397,-1.1846,0;7.8922,3.0188,0;7.1307,3.6671,0;6.4057,-.242,0;7.3483,.0919,0;9.1887,4.5416,0;8.4273,5.1899,0;8.3205,-1.155,0;7.9866,-.2124,0;9.837,5.3031,0;9.0756,5.9513,0;9.2631,-.821,0;8.9292,.1216,0;9.7804,6.0079,0;9.5674,-.1827,0;

Duplicates CHEMBL5199605_m2_p7;CHEMBL5222628_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199605_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199605_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199605_m2_p7.sdf

Formula	C₃₀H₃₂Br₂N₆O₃
MW	684.43
InChIKey	QWNBETRKTYYDAX-IYBUZCLBNA-P
Entry_Date	2023-10-01
Net_Charge	2
Number_Atoms	73
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.57
logP	3.0102
PSA	138.75
MR	174.941
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	302.21275
PM7_Total_Energy_ev	-6550.22453
PM7_Electronic_Energy_ev	-71322.05814
PM7_Dipole_Debye	25.88968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.382
PM7_LUMO_Energy_ev	-5.676
PM7_COSMO_Area_square_ang	540.09
PM7_COSMO_Volue_cubic_ang	693.14
PM7_Electron_Affinity_ev	5.676
PM7_Ionization_Energy_ev	12.382
PM7_Energy_Gap_ev	6.706
PM7_Global_Hardness_ev	3.353
PM7_Global_Softness_ev	0.29824038174768863
PM7_Chemical_Potential_ev	-9.029
PM7_Electronigativity_ev	9.029
PM7_Back_Donation_Energy_ev	-0.83825
PM7_Electrophilicity_ev	12.156701610498061
OPENEYE_Name	3-[3-(3-azaniumylpropyl)-5,5-bis[(6-bromo-2-quinolyl)methyl]-2,4,6-trioxo-hexahydropyrimidin-1-yl]propylammonium
SMILES	c1cc(nc2c1cc(cc2)Br)CC3(C(=O)N(C(=O)N(C3=O)CCC[NH3+])CCC[NH3+])Cc4ccc5cc(ccc5n4)Br
Canonical_SMILES	[NH3+]CCCN1C(=O)N(CCC[NH3+])C(=O)C(C1=O)(Cc1ccc2c(n1)ccc(c2)Br)Cc1ccc2c(n1)ccc(c2)Br
InChI	1/C30H30Br2N6O3/c31-21-5-9-25-19(15-21)3-7-23(35-25)17-30(18-24-8-4-20-16-22(32)6-10-26(20)36-24)27(39)37(13-1-11-33)29(41)38(28(30)40)14-2-12-34/h3-10,15-16H,1-2,11-14,17-18,33-34H2/p+2/fC30H32Br2N6O3/h33-34H/q+2
InChI_3D	1S/C30H30Br2N6O3/c31-21-5-9-25-19(15-21)3-7-23(35-25)17-30(18-24-8-4-20-16-22(32)6-10-26(20)36-24)27(39)37(13-1-11-33)29(41)38(28(30)40)14-2-12-34/h3-10,15-16H,1-2,11-14,17-18,33-34H2/p+2
AuxInfo	1/1/N:25,26,1,2,5,6,7,8,3,4,29,30,27,28,9,10,23,24,11,12,15,16,17,18,13,14,19,20,21,22,40,41,35,36,31,32,33,34,37,38,39/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(31,32)(33,34)(35,36)(37,38)(39,40)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;d1;d2;;;s1s9;s2s10;s3d11;s4d12;s5d9;s6d10;s7;s8;;;;s19s20;s17s22;s18s22;;;s25;s26;s25;s26;s13d17;s14d18;s19s21s27;s20s21s28;s29;s30;d19;d20;d21;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s35;s35;s36;s36;s35;s36;/rC:2.6039,-.5053,0;1.8315,4.7172,0;.8707,1.5185,0;3.5255,6.7739,0;0,1.0089,0;2.8731,7.5435,0;3.4805,-.0073,0;2.4734,3.9398,0;.8707,-.4993,0;1.538,6.4254,0;1.7371,0,0;2.1795,5.6582,0;1.7414,1.0089,0;3.1739,5.8283,0;;1.8794,7.3692,0;3.4848,1.0014,0;3.4677,4.1098,0;5.8737,2.7574,0;5.56,1.051,0;7.1946,1.6328,0;5.2222,1.9921,0;4.3535,1.4968,0;4.1057,3.3397,0;8.1597,4.1044,0;7.211,-1.0176,0;7.5114,3.343,0;6.877,-.0751,0;8.808,4.8658,0;8.1536,-.6837,0;2.6125,1.5125,0;3.8204,5.0573,0;6.8632,2.5815,0;6.5431,.8675,0;9.4563,5.6272,0;9.0962,-.3497,0;5.5357,3.6986,0;4.9118,.2896,0;8.1776,1.4493,0;-.8653,-.5013,0;1.2362,8.1349,0;2.6011,-1.0053,0;1.3385,4.6336,0;.8707,2.0185,0;4.018,6.8603,0;-.4338,1.2576,0;3.0432,8.0137,0;3.9121,-.2597,0;2.2993,3.4711,0;.8712,-.9993,0;1.0456,6.3385,0;4.1058,1.9311,0;4.6012,1.0624,0;4.4907,3.6587,0;3.7207,3.0207,0;8.5404,3.7802,0;7.779,4.4285,0;7.378,-1.4889,0;6.7397,-1.1846,0;7.8922,3.0188,0;7.1307,3.6671,0;6.4057,-.242,0;7.3483,.0919,0;9.1887,4.5416,0;8.4273,5.1899,0;8.3205,-1.155,0;7.9866,-.2124,0;9.837,5.3031,0;9.0756,5.9513,0;9.2631,-.821,0;8.9292,.1216,0;9.7804,6.0079,0;9.5674,-.1827,0;
Duplicates	CHEMBL5199605_m2_p7;CHEMBL5222628_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199605_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199605_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199605_m2_p7.sdf