CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188604_m2_p7 (2530591)

Formula C₂₄H₃₆Br₂N₄O₃

MW 588.38

InChIKey ZSTSIWRJDNXKCU-URBWNUHXNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 5

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 4.48

logP 2.6415

PSA 112.97

MR 146.58

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 208.67703

PM7_Total_Energy_ev -5496.14738

PM7_Electronic_Energy_ev -55112.20103

PM7_Dipole_Debye 47.27892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.692

PM7_LUMO_Energy_ev -5.354

PM7_COSMO_Area_square_ang 492.96

PM7_COSMO_Volue_cubic_ang 611.65

PM7_Electron_Affinity_ev 5.354

PM7_Ionization_Energy_ev 12.692

PM7_Energy_Gap_ev 7.338

PM7_Global_Hardness_ev 3.669

PM7_Global_Softness_ev 0.2725538293813028

PM7_Chemical_Potential_ev -9.023

PM7_Electronigativity_ev 9.023

PM7_Back_Donation_Energy_ev -0.91725

PM7_Electrophilicity_ev 11.094920823112565

OPENEYE_Name 4-[3-(4-azaniumylbutyl)-5-cyclopentyl-5-[(3,5-dibromophenyl)methyl]-2,4,6-trioxo-hexahydropyrimidin-1-yl]butylammonium

SMILES c1c(cc(cc1Br)Br)CC2(C(=O)N(C(=O)N(C2=O)CCCC[NH3+])CCCC[NH3+])C3CCCC3

Canonical_SMILES [NH3+]CCCCN1C(=O)N(CCCC[NH3+])C(=O)C(C1=O)(Cc1cc(Br)cc(c1)Br)C1CCCC1

InChI 1/C24H34Br2N4O3/c25-19-13-17(14-20(26)15-19)16-24(18-7-1-2-8-18)21(31)29(11-5-3-9-27)23(33)30(22(24)32)12-6-4-10-28/h13-15,18H,1-12,16,27-28H2/p+2/fC24H36Br2N4O3/h27-28H/q+2

InChI_3D 1S/C24H34Br2N4O3/c25-19-13-17(14-20(26)15-19)16-24(18-7-1-2-8-18)21(31)29(11-5-3-9-27)23(33)30(22(24)32)12-6-4-10-28/h13-15,18H,1-12,16,27-28H2/p+2

AuxInfo 1/1/N:10,11,19,20,17,18,12,13,23,24,21,22,1,2,3,16,4,14,5,6,7,8,9,15,32,33,27,28,25,26,29,30,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(19,20)(21,22)(25,26)(27,28)(29,30)(31,32)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;s10;s10;s11;s12s13;s7s8s14;s4s15;;;s17;s18;s17;s18;s19;s20;s7s9s21;s8s9s22;s23;s24;d7;d8;d9;s5;s6;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s27;s28;s28;s27;s28;/rC:-3.0529,1.4139,0;-3.3552,-.2947,0;-4.6837,.8213,0;-2.7087,.475,0;-4.0372,1.591,0;-4.346,-.1254,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.4468,-2.8826,0;-.4806,-3.2611,0;.3757,-1.8837,0;-1.1274,-2.4926,0;-.5955,-1.6456,0;;-1.7237,.3023,0;.8674,3.5126,0;3.4655,-1.0024,0;-.1326,3.5126,0;4.3308,-1.5036,0;.8674,2.5126,0;2.6001,-.5012,0;-1.1326,3.5126,0;5.1961,-2.0048,0;.8674,1.5126,0;1.7348,0,0;-2.1326,3.5126,0;6.0615,-2.506,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.3773,2.5313,0;-4.9892,-.8911,0;-2.7313,1.7968,0;-3.1831,-.7641,0;-5.1758,.9098,0;.586,-3.3629,0;.939,-2.7948,0;-.8945,-3.5416,0;-.2446,-3.7019,0;.8755,-1.9001,0;.4439,-1.3884,0;-1.5211,-2.1844,0;-1.4746,-2.8524,0;-1.0449,-1.4263,0;-1.6373,.7948,0;-1.8101,-.1902,0;1.3674,3.5126,0;.8674,4.0126,0;3.2149,-1.4351,0;3.7161,-.5697,0;-.1326,3.0126,0;-.1326,4.0126,0;4.0802,-1.9363,0;4.5814,-1.0709,0;1.3674,2.5126,0;.3674,2.5126,0;2.3495,-.9339,0;2.8507,-.0685,0;-1.1326,3.0126,0;-1.1326,4.0126,0;4.9455,-2.4375,0;5.4467,-1.5721,0;-2.1326,3.0126,0;-2.1326,4.0126,0;5.8109,-2.9387,0;6.3121,-2.0733,0;-2.6326,3.5126,0;6.4941,-2.7566,0;

Duplicates CHEMBL5188604_m2_p7;CHEMBL5221912_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188604_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188604_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188604_m2_p7.sdf

Formula	C₂₄H₃₆Br₂N₄O₃
MW	588.38
InChIKey	ZSTSIWRJDNXKCU-URBWNUHXNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	5
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	4.48
logP	2.6415
PSA	112.97
MR	146.58
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	208.67703
PM7_Total_Energy_ev	-5496.14738
PM7_Electronic_Energy_ev	-55112.20103
PM7_Dipole_Debye	47.27892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.692
PM7_LUMO_Energy_ev	-5.354
PM7_COSMO_Area_square_ang	492.96
PM7_COSMO_Volue_cubic_ang	611.65
PM7_Electron_Affinity_ev	5.354
PM7_Ionization_Energy_ev	12.692
PM7_Energy_Gap_ev	7.338
PM7_Global_Hardness_ev	3.669
PM7_Global_Softness_ev	0.2725538293813028
PM7_Chemical_Potential_ev	-9.023
PM7_Electronigativity_ev	9.023
PM7_Back_Donation_Energy_ev	-0.91725
PM7_Electrophilicity_ev	11.094920823112565
OPENEYE_Name	4-[3-(4-azaniumylbutyl)-5-cyclopentyl-5-[(3,5-dibromophenyl)methyl]-2,4,6-trioxo-hexahydropyrimidin-1-yl]butylammonium
SMILES	c1c(cc(cc1Br)Br)CC2(C(=O)N(C(=O)N(C2=O)CCCC[NH3+])CCCC[NH3+])C3CCCC3
Canonical_SMILES	[NH3+]CCCCN1C(=O)N(CCCC[NH3+])C(=O)C(C1=O)(Cc1cc(Br)cc(c1)Br)C1CCCC1
InChI	1/C24H34Br2N4O3/c25-19-13-17(14-20(26)15-19)16-24(18-7-1-2-8-18)21(31)29(11-5-3-9-27)23(33)30(22(24)32)12-6-4-10-28/h13-15,18H,1-12,16,27-28H2/p+2/fC24H36Br2N4O3/h27-28H/q+2
InChI_3D	1S/C24H34Br2N4O3/c25-19-13-17(14-20(26)15-19)16-24(18-7-1-2-8-18)21(31)29(11-5-3-9-27)23(33)30(22(24)32)12-6-4-10-28/h13-15,18H,1-12,16,27-28H2/p+2
AuxInfo	1/1/N:10,11,19,20,17,18,12,13,23,24,21,22,1,2,3,16,4,14,5,6,7,8,9,15,32,33,27,28,25,26,29,30,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(19,20)(21,22)(25,26)(27,28)(29,30)(31,32)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;s10;s10;s11;s12s13;s7s8s14;s4s15;;;s17;s18;s17;s18;s19;s20;s7s9s21;s8s9s22;s23;s24;d7;d8;d9;s5;s6;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s27;s28;s28;s27;s28;/rC:-3.0529,1.4139,0;-3.3552,-.2947,0;-4.6837,.8213,0;-2.7087,.475,0;-4.0372,1.591,0;-4.346,-.1254,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.4468,-2.8826,0;-.4806,-3.2611,0;.3757,-1.8837,0;-1.1274,-2.4926,0;-.5955,-1.6456,0;;-1.7237,.3023,0;.8674,3.5126,0;3.4655,-1.0024,0;-.1326,3.5126,0;4.3308,-1.5036,0;.8674,2.5126,0;2.6001,-.5012,0;-1.1326,3.5126,0;5.1961,-2.0048,0;.8674,1.5126,0;1.7348,0,0;-2.1326,3.5126,0;6.0615,-2.506,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.3773,2.5313,0;-4.9892,-.8911,0;-2.7313,1.7968,0;-3.1831,-.7641,0;-5.1758,.9098,0;.586,-3.3629,0;.939,-2.7948,0;-.8945,-3.5416,0;-.2446,-3.7019,0;.8755,-1.9001,0;.4439,-1.3884,0;-1.5211,-2.1844,0;-1.4746,-2.8524,0;-1.0449,-1.4263,0;-1.6373,.7948,0;-1.8101,-.1902,0;1.3674,3.5126,0;.8674,4.0126,0;3.2149,-1.4351,0;3.7161,-.5697,0;-.1326,3.0126,0;-.1326,4.0126,0;4.0802,-1.9363,0;4.5814,-1.0709,0;1.3674,2.5126,0;.3674,2.5126,0;2.3495,-.9339,0;2.8507,-.0685,0;-1.1326,3.0126,0;-1.1326,4.0126,0;4.9455,-2.4375,0;5.4467,-1.5721,0;-2.1326,3.0126,0;-2.1326,4.0126,0;5.8109,-2.9387,0;6.3121,-2.0733,0;-2.6326,3.5126,0;6.4941,-2.7566,0;
Duplicates	CHEMBL5188604_m2_p7;CHEMBL5221912_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188604_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188604_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188604_m2_p7.sdf