CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196135_m2_p7 (2538889)

Formula C₂₂H₂₄Br₄N₄O₃

MW 712.07

InChIKey MLSBNZBOTGFPQP-KZDLDFTCNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.12

logP 2.6586

PSA 112.97

MR 150.125

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 281.99766

PM7_Total_Energy_ev -5531.57916

PM7_Electronic_Energy_ev -53779.61294

PM7_Dipole_Debye 33.70732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.16

PM7_LUMO_Energy_ev -6.328

PM7_COSMO_Area_square_ang 465.9

PM7_COSMO_Volue_cubic_ang 612.45

PM7_Electron_Affinity_ev 6.328

PM7_Ionization_Energy_ev 13.16

PM7_Energy_Gap_ev 6.832

PM7_Global_Hardness_ev 3.416

PM7_Global_Softness_ev 0.2927400468384075

PM7_Chemical_Potential_ev -9.744

PM7_Electronigativity_ev 9.744

PM7_Back_Donation_Energy_ev -0.854

PM7_Electrophilicity_ev 13.897180327868853

OPENEYE_Name 2-[3-(2-azaniumylethyl)-5,5-bis[(3,5-dibromophenyl)methyl]-2,4,6-trioxo-hexahydropyrimidin-1-yl]ethylammonium

SMILES c1c(cc(cc1Br)Br)CC2(C(=O)N(C(=O)N(C2=O)CC[NH3+])CC[NH3+])Cc3cc(cc(c3)Br)Br

Canonical_SMILES [NH3+]CCN1C(=O)N(CC[NH3+])C(=O)C(C1=O)(Cc1cc(Br)cc(c1)Br)Cc1cc(Br)cc(c1)Br

InChI 1/C22H22Br4N4O3/c23-15-5-13(6-16(24)9-15)11-22(12-14-7-17(25)10-18(26)8-14)19(31)29(3-1-27)21(33)30(4-2-28)20(22)32/h5-10H,1-4,11-12,27-28H2/p+2/fC22H24Br4N4O3/h27-28H/q+2

InChI_3D 1S/C22H22Br4N4O3/c23-15-5-13(6-16(24)9-15)11-22(12-14-7-17(25)10-18(26)8-14)19(31)29(3-1-27)21(33)30(4-2-28)20(22)32/h5-10H,1-4,11-12,27-28H2/p+2

AuxInfo 1/1/N:21,22,19,20,1,2,3,4,5,6,17,18,7,8,9,10,11,12,13,14,15,16,30,31,32,33,25,26,23,24,27,28,29/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)(23,24,25,26)(27,28)(29,30)(31,32)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOBrBrBrBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;s1d5;d2s5;s3d6;d4s6;;;;s13s14;s7s16;s8s16;;;s19;s20;s13s15s19;s14s15s20;s21;s22;d13;d14;d15;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s25;s26;s26;s25;s26;/rC:-1.92,-2.7628,0;-.2894,-3.3557,0;-3.0529,1.4139,0;-3.3552,-.2947,0;-1.618,-4.4714,0;-4.6837,.8213,0;-.9358,-2.5859,0;-2.7087,.475,0;-2.2644,-3.7016,0;-.6272,-4.3023,0;-4.0372,1.591,0;-4.346,-.1254,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.5955,-1.6456,0;-1.7237,.3023,0;.8674,2.5126,0;2.6001,-.5012,0;.8674,3.5126,0;3.4655,-1.0024,0;.8674,1.5126,0;1.7348,0,0;.8674,4.5126,0;4.3308,-1.5036,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.2494,-3.8742,0;.0159,-5.0681,0;-4.3773,2.5313,0;-4.9892,-.8911,0;-2.2416,-2.3799,0;.2028,-3.2672,0;-2.7313,1.7968,0;-3.1831,-.7641,0;-1.7902,-4.9408,0;-5.1758,.9098,0;-1.0657,-1.4754,0;-.1253,-1.8157,0;-1.6373,.7948,0;-1.8101,-.1902,0;1.3674,2.5126,0;.3674,2.5126,0;2.3495,-.9339,0;2.8507,-.0685,0;.3674,3.5126,0;1.3674,3.5126,0;3.2149,-1.4351,0;3.7161,-.5697,0;.3674,4.5126,0;1.3674,4.5126,0;4.5814,-1.0709,0;4.0802,-1.9363,0;.8674,5.0126,0;4.7635,-1.7542,0;

Duplicates CHEMBL5196135_m2_p7;CHEMBL5222472_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196135_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196135_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196135_m2_p7.sdf

Formula	C₂₂H₂₄Br₄N₄O₃
MW	712.07
InChIKey	MLSBNZBOTGFPQP-KZDLDFTCNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.12
logP	2.6586
PSA	112.97
MR	150.125
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	281.99766
PM7_Total_Energy_ev	-5531.57916
PM7_Electronic_Energy_ev	-53779.61294
PM7_Dipole_Debye	33.70732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.16
PM7_LUMO_Energy_ev	-6.328
PM7_COSMO_Area_square_ang	465.9
PM7_COSMO_Volue_cubic_ang	612.45
PM7_Electron_Affinity_ev	6.328
PM7_Ionization_Energy_ev	13.16
PM7_Energy_Gap_ev	6.832
PM7_Global_Hardness_ev	3.416
PM7_Global_Softness_ev	0.2927400468384075
PM7_Chemical_Potential_ev	-9.744
PM7_Electronigativity_ev	9.744
PM7_Back_Donation_Energy_ev	-0.854
PM7_Electrophilicity_ev	13.897180327868853
OPENEYE_Name	2-[3-(2-azaniumylethyl)-5,5-bis[(3,5-dibromophenyl)methyl]-2,4,6-trioxo-hexahydropyrimidin-1-yl]ethylammonium
SMILES	c1c(cc(cc1Br)Br)CC2(C(=O)N(C(=O)N(C2=O)CC[NH3+])CC[NH3+])Cc3cc(cc(c3)Br)Br
Canonical_SMILES	[NH3+]CCN1C(=O)N(CC[NH3+])C(=O)C(C1=O)(Cc1cc(Br)cc(c1)Br)Cc1cc(Br)cc(c1)Br
InChI	1/C22H22Br4N4O3/c23-15-5-13(6-16(24)9-15)11-22(12-14-7-17(25)10-18(26)8-14)19(31)29(3-1-27)21(33)30(4-2-28)20(22)32/h5-10H,1-4,11-12,27-28H2/p+2/fC22H24Br4N4O3/h27-28H/q+2
InChI_3D	1S/C22H22Br4N4O3/c23-15-5-13(6-16(24)9-15)11-22(12-14-7-17(25)10-18(26)8-14)19(31)29(3-1-27)21(33)30(4-2-28)20(22)32/h5-10H,1-4,11-12,27-28H2/p+2
AuxInfo	1/1/N:21,22,19,20,1,2,3,4,5,6,17,18,7,8,9,10,11,12,13,14,15,16,30,31,32,33,25,26,23,24,27,28,29/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)(23,24,25,26)(27,28)(29,30)(31,32)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOBrBrBrBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;s1d5;d2s5;s3d6;d4s6;;;;s13s14;s7s16;s8s16;;;s19;s20;s13s15s19;s14s15s20;s21;s22;d13;d14;d15;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s25;s26;s26;s25;s26;/rC:-1.92,-2.7628,0;-.2894,-3.3557,0;-3.0529,1.4139,0;-3.3552,-.2947,0;-1.618,-4.4714,0;-4.6837,.8213,0;-.9358,-2.5859,0;-2.7087,.475,0;-2.2644,-3.7016,0;-.6272,-4.3023,0;-4.0372,1.591,0;-4.346,-.1254,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.5955,-1.6456,0;-1.7237,.3023,0;.8674,2.5126,0;2.6001,-.5012,0;.8674,3.5126,0;3.4655,-1.0024,0;.8674,1.5126,0;1.7348,0,0;.8674,4.5126,0;4.3308,-1.5036,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.2494,-3.8742,0;.0159,-5.0681,0;-4.3773,2.5313,0;-4.9892,-.8911,0;-2.2416,-2.3799,0;.2028,-3.2672,0;-2.7313,1.7968,0;-3.1831,-.7641,0;-1.7902,-4.9408,0;-5.1758,.9098,0;-1.0657,-1.4754,0;-.1253,-1.8157,0;-1.6373,.7948,0;-1.8101,-.1902,0;1.3674,2.5126,0;.3674,2.5126,0;2.3495,-.9339,0;2.8507,-.0685,0;.3674,3.5126,0;1.3674,3.5126,0;3.2149,-1.4351,0;3.7161,-.5697,0;.3674,4.5126,0;1.3674,4.5126,0;4.5814,-1.0709,0;4.0802,-1.9363,0;.8674,5.0126,0;4.7635,-1.7542,0;
Duplicates	CHEMBL5196135_m2_p7;CHEMBL5222472_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196135_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196135_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196135_m2_p7.sdf