CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185534_m2_p7 (2527325)

Formula C₃₂H₃₄Br₂N₄O₃

MW 682.45

InChIKey ZPWLJFQFPZLYQI-AQPNONRUNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 75

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 10

Unbranched_Chain 4

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 2

XLogP3 0

XLogP 5.61

logP 4.2202

PSA 112.97

MR 179.351

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 286.4546

PM7_Total_Energy_ev -6450.42039

PM7_Electronic_Energy_ev -72760.767

PM7_Dipole_Debye 24.92841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.439

PM7_LUMO_Energy_ev -5.608

PM7_COSMO_Area_square_ang 510.65

PM7_COSMO_Volue_cubic_ang 694.04

PM7_Electron_Affinity_ev 5.608

PM7_Ionization_Energy_ev 12.439

PM7_Energy_Gap_ev 6.831

PM7_Global_Hardness_ev 3.4155

PM7_Global_Softness_ev 0.2927829014785536

PM7_Chemical_Potential_ev -9.0235

PM7_Electronigativity_ev 9.0235

PM7_Back_Donation_Energy_ev -0.853875

PM7_Electrophilicity_ev 11.919711938222807

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

SMILES c1ccc2c(c1)c(ccc2Br)CC3(C(=O)N(C(=O)N(C3=O)CCC[NH3+])CCC[NH3+])Cc4ccc(c5c4cccc5)Br

Canonical_SMILES [NH3+]CCCN1C(=O)N(CCC[NH3+])C(=O)C(C1=O)(Cc1ccc(c2c1cccc2)Br)Cc1ccc(c2c1cccc2)Br

InChI 1/C32H32Br2N4O3/c33-27-13-11-21(23-7-1-3-9-25(23)27)19-32(20-22-12-14-28(34)26-10-4-2-8-24(22)26)29(39)37(17-5-15-35)31(41)38(30(32)40)18-6-16-36/h1-4,7-14H,5-6,15-20,35-36H2/p+2/fC32H34Br2N4O3/h35-36H/q+2

InChI_3D 1S/C32H32Br2N4O3/c33-27-13-11-21(23-7-1-3-9-25(23)27)19-32(20-22-12-14-28(34)26-10-4-2-8-24(22)26)29(39)37(17-5-15-35)31(41)38(30(32)40)18-6-16-36/h1-4,7-14H,5-6,15-20,35-36H2/p+2

AuxInfo 1/1/N:1,2,3,4,27,28,5,6,7,8,9,10,11,12,31,32,29,30,25,26,17,18,13,14,15,16,19,20,21,22,23,24,40,41,35,36,33,34,37,38,39/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)(29,30)(33,34)(35,36)(37,38)(39,40)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;s9;s10;d5;d6;d7s13;d8s14;d9s13;d10s14;d11s15;d12s16;;;;s21s22;s17s24;s18s24;;;s27;s28;s27;s28;s21s23s29;s22s23s30;s31;s32;d21;d22;d23;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s35;s35;s36;s36;s35;s36;/rC:1.343,-3.9408,0;-2.75,3.1259,0;1.0009,-4.8865,0;-3.7405,3.2997,0;.6962,-3.1774,0;-2.4097,2.185,0;.012,-5.0688,0;-4.3907,2.5327,0;-1.9253,-2.7608,0;-3.3528,-.2962,0;-2.2662,-3.707,0;-4.3431,-.1211,0;-.2905,-3.3499,0;-3.0502,1.4149,0;-.6314,-4.296,0;-4.0406,1.59,0;-.9358,-2.5859,0;-2.7087,.475,0;-1.6175,-4.4781,0;-4.6892,.8253,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.5955,-1.6456,0;-1.7237,.3023,0;.8674,3.5126,0;3.4655,-1.0024,0;.8674,2.5126,0;2.6001,-.5012,0;.8674,4.5126,0;4.3308,-1.5036,0;.8674,1.5126,0;1.7348,0,0;.8674,5.5126,0;5.1961,-2.0048,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.9552,-5.4194,0;-5.6737,1.0007,0;1.8351,-3.8523,0;-2.4283,3.5087,0;1.3241,-5.268,0;-3.9106,3.7699,0;.8665,-2.7073,0;-1.9172,2.0987,0;-.1581,-5.539,0;-4.8832,2.6191,0;-2.2474,-2.3784,0;-3.1813,-.7659,0;-2.7584,-3.7949,0;-4.6643,-.5043,0;-1.0657,-1.4754,0;-.1253,-1.8157,0;-1.6373,.7948,0;-1.8101,-.1902,0;.3674,3.5126,0;1.3674,3.5126,0;3.7161,-.5697,0;3.2149,-1.4351,0;1.3674,2.5126,0;.3674,2.5126,0;2.3495,-.9339,0;2.8507,-.0685,0;1.3674,4.5126,0;.3674,4.5126,0;4.5814,-1.0709,0;4.0802,-1.9363,0;1.3674,5.5126,0;.3674,5.5126,0;5.4467,-1.5721,0;4.9455,-2.4375,0;.8674,6.0126,0;5.6288,-2.2554,0;

Duplicates CHEMBL5185534_m2_p7;CHEMBL5221768_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185534_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185534_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185534_m2_p7.sdf

Formula	C₃₂H₃₄Br₂N₄O₃
MW	682.45
InChIKey	ZPWLJFQFPZLYQI-AQPNONRUNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	75
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	10
Unbranched_Chain	4
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	2
XLogP3	0
XLogP	5.61
logP	4.2202
PSA	112.97
MR	179.351
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	286.4546
PM7_Total_Energy_ev	-6450.42039
PM7_Electronic_Energy_ev	-72760.767
PM7_Dipole_Debye	24.92841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.439
PM7_LUMO_Energy_ev	-5.608
PM7_COSMO_Area_square_ang	510.65
PM7_COSMO_Volue_cubic_ang	694.04
PM7_Electron_Affinity_ev	5.608
PM7_Ionization_Energy_ev	12.439
PM7_Energy_Gap_ev	6.831
PM7_Global_Hardness_ev	3.4155
PM7_Global_Softness_ev	0.2927829014785536
PM7_Chemical_Potential_ev	-9.0235
PM7_Electronigativity_ev	9.0235
PM7_Back_Donation_Energy_ev	-0.853875
PM7_Electrophilicity_ev	11.919711938222807
OPENEYE_Name	3-[3-(3-azaniumylpropyl)-5,5-bis[(4-bromo-1-naphthyl)methyl]-2,4,6-trioxo-hexahydropyrimidin-1-yl]propylammonium
SMILES	c1ccc2c(c1)c(ccc2Br)CC3(C(=O)N(C(=O)N(C3=O)CCC[NH3+])CCC[NH3+])Cc4ccc(c5c4cccc5)Br
Canonical_SMILES	[NH3+]CCCN1C(=O)N(CCC[NH3+])C(=O)C(C1=O)(Cc1ccc(c2c1cccc2)Br)Cc1ccc(c2c1cccc2)Br
InChI	1/C32H32Br2N4O3/c33-27-13-11-21(23-7-1-3-9-25(23)27)19-32(20-22-12-14-28(34)26-10-4-2-8-24(22)26)29(39)37(17-5-15-35)31(41)38(30(32)40)18-6-16-36/h1-4,7-14H,5-6,15-20,35-36H2/p+2/fC32H34Br2N4O3/h35-36H/q+2
InChI_3D	1S/C32H32Br2N4O3/c33-27-13-11-21(23-7-1-3-9-25(23)27)19-32(20-22-12-14-28(34)26-10-4-2-8-24(22)26)29(39)37(17-5-15-35)31(41)38(30(32)40)18-6-16-36/h1-4,7-14H,5-6,15-20,35-36H2/p+2
AuxInfo	1/1/N:1,2,3,4,27,28,5,6,7,8,9,10,11,12,31,32,29,30,25,26,17,18,13,14,15,16,19,20,21,22,23,24,40,41,35,36,33,34,37,38,39/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)(29,30)(33,34)(35,36)(37,38)(39,40)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;s9;s10;d5;d6;d7s13;d8s14;d9s13;d10s14;d11s15;d12s16;;;;s21s22;s17s24;s18s24;;;s27;s28;s27;s28;s21s23s29;s22s23s30;s31;s32;d21;d22;d23;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s35;s35;s36;s36;s35;s36;/rC:1.343,-3.9408,0;-2.75,3.1259,0;1.0009,-4.8865,0;-3.7405,3.2997,0;.6962,-3.1774,0;-2.4097,2.185,0;.012,-5.0688,0;-4.3907,2.5327,0;-1.9253,-2.7608,0;-3.3528,-.2962,0;-2.2662,-3.707,0;-4.3431,-.1211,0;-.2905,-3.3499,0;-3.0502,1.4149,0;-.6314,-4.296,0;-4.0406,1.59,0;-.9358,-2.5859,0;-2.7087,.475,0;-1.6175,-4.4781,0;-4.6892,.8253,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.5955,-1.6456,0;-1.7237,.3023,0;.8674,3.5126,0;3.4655,-1.0024,0;.8674,2.5126,0;2.6001,-.5012,0;.8674,4.5126,0;4.3308,-1.5036,0;.8674,1.5126,0;1.7348,0,0;.8674,5.5126,0;5.1961,-2.0048,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.9552,-5.4194,0;-5.6737,1.0007,0;1.8351,-3.8523,0;-2.4283,3.5087,0;1.3241,-5.268,0;-3.9106,3.7699,0;.8665,-2.7073,0;-1.9172,2.0987,0;-.1581,-5.539,0;-4.8832,2.6191,0;-2.2474,-2.3784,0;-3.1813,-.7659,0;-2.7584,-3.7949,0;-4.6643,-.5043,0;-1.0657,-1.4754,0;-.1253,-1.8157,0;-1.6373,.7948,0;-1.8101,-.1902,0;.3674,3.5126,0;1.3674,3.5126,0;3.7161,-.5697,0;3.2149,-1.4351,0;1.3674,2.5126,0;.3674,2.5126,0;2.3495,-.9339,0;2.8507,-.0685,0;1.3674,4.5126,0;.3674,4.5126,0;4.5814,-1.0709,0;4.0802,-1.9363,0;1.3674,5.5126,0;.3674,5.5126,0;5.4467,-1.5721,0;4.9455,-2.4375,0;.8674,6.0126,0;5.6288,-2.2554,0;
Duplicates	CHEMBL5185534_m2_p7;CHEMBL5221768_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185534_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185534_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185534_m2_p7.sdf