CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187800_m2_p0 (2529733)

Formula C₂₆H₂₈Br₆N₄O₃

MW 923.96

InChIKey XAHPXNTXRDTJGE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.69

logP 8.5782

PSA 109.73

MR 182.238

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.75207

PM7_Total_Energy_ev -6537.22333

PM7_Electronic_Energy_ev -68818.93781

PM7_Dipole_Debye 0.67916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.554

PM7_LUMO_Energy_ev -1.135

PM7_COSMO_Area_square_ang 561.54

PM7_COSMO_Volue_cubic_ang 748.68

PM7_Electron_Affinity_ev 1.135

PM7_Ionization_Energy_ev 9.554

PM7_Energy_Gap_ev 8.419

PM7_Global_Hardness_ev 4.2095

PM7_Global_Softness_ev 0.2375579047392802

PM7_Chemical_Potential_ev -5.3445

PM7_Electronigativity_ev 5.3445

PM7_Back_Donation_Energy_ev -1.052375

PM7_Electrophilicity_ev 3.3927640159163794

OPENEYE_Name 1,3-bis(4-aminobutyl)-5,5-bis[(2,4,5-tribromophenyl)methyl]hexahydropyrimidine-2,4,6-trione

SMILES c1c(c(cc(c1Br)Br)Br)CC2(C(=O)N(C(=O)N(C2=O)CCCCN)CCCCN)Cc3cc(c(cc3Br)Br)Br

Canonical_SMILES NCCCCN1C(=O)N(CCCCN)C(=O)C(C1=O)(Cc1cc(Br)c(cc1Br)Br)Cc1cc(Br)c(cc1Br)Br

InChI 1/C26H28Br6N4O3/c27-17-11-21(31)19(29)9-15(17)13-26(14-16-10-20(30)22(32)12-18(16)28)23(37)35(7-3-1-5-33)25(39)36(24(26)38)8-4-2-6-34/h9-12H,1-8,13-14,33-34H2

InChI_3D 1S/C26H28Br6N4O3/c27-17-11-21(31)19(29)9-15(17)13-26(14-16-10-20(30)22(32)12-18(16)28)23(37)35(7-3-1-5-33)25(39)36(24(26)38)8-4-2-6-34/h9-12H,1-8,13-14,33-34H2

AuxInfo 1/0/N:21,22,19,20,25,26,23,24,1,2,3,4,17,18,5,6,9,10,7,8,11,12,13,14,15,16,36,37,34,35,38,39,29,30,27,28,31,32,33/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)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOBrBrBrBrBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s1;s2;d3s5;d4s6;s3d7;s4d8;;;;s13s14;s5s16;s6s16;;;s19;s20;s19;s20;s21;s22;s13s15s23;s14s15s24;s25;s26;d13;d14;d15;s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s29;s30;s30;/rC:-1.9208,-2.7585,0;-3.3485,-.2935,0;-.6314,-4.2941,0;-4.0389,1.5891,0;-.9358,-2.5859,0;-2.7087,.475,0;-2.2629,-3.7037,0;-4.3386,-.1198,0;-.2894,-3.3489,0;-3.0488,1.4154,0;-1.6199,-4.4763,0;-4.6888,.8223,0;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;.8674,4.5126,0;4.3308,-1.5036,0;.8674,2.5126,0;2.6001,-.5012,0;.8674,5.5126,0;5.1961,-2.0048,0;.8674,1.5126,0;1.7348,0,0;.8674,6.5126,0;6.0615,-2.506,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.2479,-3.8763,0;-4.9784,-.8884,0;.6949,-3.172,0;-2.4056,2.1811,0;-1.9602,-5.4166,0;-5.6738,.9951,0;-2.2424,-2.3756,0;-3.1764,-.7629,0;-.3082,-4.6756,0;-4.209,2.0593,0;-1.0657,-1.4754,0;-.1253,-1.8157,0;-1.6373,.7948,0;-1.8101,-.1902,0;1.3674,3.5126,0;.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;1.3674,2.5126,0;.3674,2.5126,0;2.3495,-.9339,0;2.8507,-.0685,0;.3674,5.5126,0;1.3674,5.5126,0;5.4467,-1.5721,0;4.9455,-2.4375,0;.4344,6.7626,0;1.3004,6.7626,0;6.4948,-2.2566,0;6.0608,-3.006,0;

Duplicates CHEMBL5187800_m2_p0;CHEMBL5221772_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187800_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187800_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187800_m2_p0.sdf

Formula	C₂₆H₂₈Br₆N₄O₃
MW	923.96
InChIKey	XAHPXNTXRDTJGE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.69
logP	8.5782
PSA	109.73
MR	182.238
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.75207
PM7_Total_Energy_ev	-6537.22333
PM7_Electronic_Energy_ev	-68818.93781
PM7_Dipole_Debye	0.67916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.554
PM7_LUMO_Energy_ev	-1.135
PM7_COSMO_Area_square_ang	561.54
PM7_COSMO_Volue_cubic_ang	748.68
PM7_Electron_Affinity_ev	1.135
PM7_Ionization_Energy_ev	9.554
PM7_Energy_Gap_ev	8.419
PM7_Global_Hardness_ev	4.2095
PM7_Global_Softness_ev	0.2375579047392802
PM7_Chemical_Potential_ev	-5.3445
PM7_Electronigativity_ev	5.3445
PM7_Back_Donation_Energy_ev	-1.052375
PM7_Electrophilicity_ev	3.3927640159163794
OPENEYE_Name	1,3-bis(4-aminobutyl)-5,5-bis[(2,4,5-tribromophenyl)methyl]hexahydropyrimidine-2,4,6-trione
SMILES	c1c(c(cc(c1Br)Br)Br)CC2(C(=O)N(C(=O)N(C2=O)CCCCN)CCCCN)Cc3cc(c(cc3Br)Br)Br
Canonical_SMILES	NCCCCN1C(=O)N(CCCCN)C(=O)C(C1=O)(Cc1cc(Br)c(cc1Br)Br)Cc1cc(Br)c(cc1Br)Br
InChI	1/C26H28Br6N4O3/c27-17-11-21(31)19(29)9-15(17)13-26(14-16-10-20(30)22(32)12-18(16)28)23(37)35(7-3-1-5-33)25(39)36(24(26)38)8-4-2-6-34/h9-12H,1-8,13-14,33-34H2
InChI_3D	1S/C26H28Br6N4O3/c27-17-11-21(31)19(29)9-15(17)13-26(14-16-10-20(30)22(32)12-18(16)28)23(37)35(7-3-1-5-33)25(39)36(24(26)38)8-4-2-6-34/h9-12H,1-8,13-14,33-34H2
AuxInfo	1/0/N:21,22,19,20,25,26,23,24,1,2,3,4,17,18,5,6,9,10,7,8,11,12,13,14,15,16,36,37,34,35,38,39,29,30,27,28,31,32,33/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)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOBrBrBrBrBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s1;s2;d3s5;d4s6;s3d7;s4d8;;;;s13s14;s5s16;s6s16;;;s19;s20;s19;s20;s21;s22;s13s15s23;s14s15s24;s25;s26;d13;d14;d15;s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s29;s30;s30;/rC:-1.9208,-2.7585,0;-3.3485,-.2935,0;-.6314,-4.2941,0;-4.0389,1.5891,0;-.9358,-2.5859,0;-2.7087,.475,0;-2.2629,-3.7037,0;-4.3386,-.1198,0;-.2894,-3.3489,0;-3.0488,1.4154,0;-1.6199,-4.4763,0;-4.6888,.8223,0;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;.8674,4.5126,0;4.3308,-1.5036,0;.8674,2.5126,0;2.6001,-.5012,0;.8674,5.5126,0;5.1961,-2.0048,0;.8674,1.5126,0;1.7348,0,0;.8674,6.5126,0;6.0615,-2.506,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.2479,-3.8763,0;-4.9784,-.8884,0;.6949,-3.172,0;-2.4056,2.1811,0;-1.9602,-5.4166,0;-5.6738,.9951,0;-2.2424,-2.3756,0;-3.1764,-.7629,0;-.3082,-4.6756,0;-4.209,2.0593,0;-1.0657,-1.4754,0;-.1253,-1.8157,0;-1.6373,.7948,0;-1.8101,-.1902,0;1.3674,3.5126,0;.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;1.3674,2.5126,0;.3674,2.5126,0;2.3495,-.9339,0;2.8507,-.0685,0;.3674,5.5126,0;1.3674,5.5126,0;5.4467,-1.5721,0;4.9455,-2.4375,0;.4344,6.7626,0;1.3004,6.7626,0;6.4948,-2.2566,0;6.0608,-3.006,0;
Duplicates	CHEMBL5187800_m2_p0;CHEMBL5221772_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187800_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187800_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187800_m2_p0.sdf