CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187800_m2_p7 (2529734)

Formula C₂₆H₃₀Br₆N₄O₃

MW 925.97

InChIKey XAHPXNTXRDTJGE-WRGQIQCZNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 69

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 12

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 2

XLogP3 0

XLogP 7.69

logP 5.744

PSA 112.97

MR 184.753

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 258.40906

PM7_Total_Energy_ev -6549.64713

PM7_Electronic_Energy_ev -70029.12803

PM7_Dipole_Debye 42.46619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.431

PM7_LUMO_Energy_ev -5.348

PM7_COSMO_Area_square_ang 558.85

PM7_COSMO_Volue_cubic_ang 747.88

PM7_Electron_Affinity_ev 5.348

PM7_Ionization_Energy_ev 12.431

PM7_Energy_Gap_ev 7.083

PM7_Global_Hardness_ev 3.5415

PM7_Global_Softness_ev 0.2823662289990117

PM7_Chemical_Potential_ev -8.8895

PM7_Electronigativity_ev 8.8895

PM7_Back_Donation_Energy_ev -0.885375

PM7_Electrophilicity_ev 11.156742940844275

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

SMILES c1c(c(cc(c1Br)Br)Br)CC2(C(=O)N(C(=O)N(C2=O)CCCC[NH3+])CCCC[NH3+])Cc3cc(c(cc3Br)Br)Br

Canonical_SMILES [NH3+]CCCCN1C(=O)N(CCCC[NH3+])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/p+2/fC26H30Br6N4O3/h33-34H/q+2

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/p+2

AuxInfo 1/1/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)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOBrBrBrBrBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;s30;/rC:-1.9208,-2.7585,0;-4.0873,-.1639,0;-.6314,-4.2941,0;-4.7776,1.7186,0;-.9358,-2.5859,0;-3.4474,.6046,0;-2.2629,-3.7037,0;-5.0773,.0097,0;-.2894,-3.3489,0;-3.7876,1.545,0;-1.6199,-4.4763,0;-5.4276,.9519,0;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;-.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;-3.2479,-3.8763,0;-5.7172,-.7588,0;.6949,-3.172,0;-3.1444,2.3107,0;-1.9602,-5.4166,0;-6.4125,1.1246,0;-2.2424,-2.3756,0;-3.9151,-.6334,0;-.3082,-4.6756,0;-4.9477,2.1888,0;-1.0657,-1.4754,0;-.1253,-1.8157,0;-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 CHEMBL5187800_m2_p7;CHEMBL5221772_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187800_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187800_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187800_m2_p7.sdf

Formula	C₂₆H₃₀Br₆N₄O₃
MW	925.97
InChIKey	XAHPXNTXRDTJGE-WRGQIQCZNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	69
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	12
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	2
XLogP3	0
XLogP	7.69
logP	5.744
PSA	112.97
MR	184.753
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	258.40906
PM7_Total_Energy_ev	-6549.64713
PM7_Electronic_Energy_ev	-70029.12803
PM7_Dipole_Debye	42.46619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.431
PM7_LUMO_Energy_ev	-5.348
PM7_COSMO_Area_square_ang	558.85
PM7_COSMO_Volue_cubic_ang	747.88
PM7_Electron_Affinity_ev	5.348
PM7_Ionization_Energy_ev	12.431
PM7_Energy_Gap_ev	7.083
PM7_Global_Hardness_ev	3.5415
PM7_Global_Softness_ev	0.2823662289990117
PM7_Chemical_Potential_ev	-8.8895
PM7_Electronigativity_ev	8.8895
PM7_Back_Donation_Energy_ev	-0.885375
PM7_Electrophilicity_ev	11.156742940844275
OPENEYE_Name	4-[3-(4-azaniumylbutyl)-2,4,6-trioxo-5,5-bis[(2,4,5-tribromophenyl)methyl]hexahydropyrimidin-1-yl]butylammonium
SMILES	c1c(c(cc(c1Br)Br)Br)CC2(C(=O)N(C(=O)N(C2=O)CCCC[NH3+])CCCC[NH3+])Cc3cc(c(cc3Br)Br)Br
Canonical_SMILES	[NH3+]CCCCN1C(=O)N(CCCC[NH3+])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/p+2/fC26H30Br6N4O3/h33-34H/q+2
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/p+2
AuxInfo	1/1/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)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOBrBrBrBrBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;s30;/rC:-1.9208,-2.7585,0;-4.0873,-.1639,0;-.6314,-4.2941,0;-4.7776,1.7186,0;-.9358,-2.5859,0;-3.4474,.6046,0;-2.2629,-3.7037,0;-5.0773,.0097,0;-.2894,-3.3489,0;-3.7876,1.545,0;-1.6199,-4.4763,0;-5.4276,.9519,0;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;-.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;-3.2479,-3.8763,0;-5.7172,-.7588,0;.6949,-3.172,0;-3.1444,2.3107,0;-1.9602,-5.4166,0;-6.4125,1.1246,0;-2.2424,-2.3756,0;-3.9151,-.6334,0;-.3082,-4.6756,0;-4.9477,2.1888,0;-1.0657,-1.4754,0;-.1253,-1.8157,0;-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	CHEMBL5187800_m2_p7;CHEMBL5221772_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187800_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187800_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187800_m2_p7.sdf