CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196071_m2_s0_p7 (2538836)

Formula C₂₈H₃₄Br₆N₈O₃

MW 1010.05

InChIKey NIPDTHNNQZHJAO-DYEOQUTQNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 79

Number_Heavy_Atoms 45

Number_Rings 3

Number_Bonds 81

Rotat_Bonds 16

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 4

XLogP3 0

XLogP 5.49

logP 9.0366

PSA 185.83

MR 206.562

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 266.24397

PM7_Total_Energy_ev -7595.03166

PM7_Electronic_Energy_ev -84330.63823

PM7_Dipole_Debye 47.07127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.597

PM7_LUMO_Energy_ev -5.33

PM7_COSMO_Area_square_ang 646.18

PM7_COSMO_Volue_cubic_ang 833.3

PM7_Electron_Affinity_ev 5.33

PM7_Ionization_Energy_ev 12.597

PM7_Energy_Gap_ev 7.267

PM7_Global_Hardness_ev 3.6335

PM7_Global_Softness_ev 0.27521673317737716

PM7_Chemical_Potential_ev -8.9635

PM7_Electronigativity_ev 8.9635

PM7_Back_Donation_Energy_ev -0.908375

PM7_Electrophilicity_ev 11.056052325581396

OPENEYE_Name [amino-[4-[3-[4-[[amino(azaniumylidene)methyl]amino]butyl]-2,4,6-trioxo-5,5-bis[(2,4,6-tribromophenyl)methyl]hexahydropyrimidin-1-yl]butylamino]methylene]ammonium

SMILES c1c(cc(c(c1Br)CC2(C(=O)N(C(=O)N(C2=O)CCCCNC(=[NH2+])N)CCCCNC(=[NH2+])N)Cc3c(cc(cc3Br)Br)Br)Br)Br

Canonical_SMILES NC(=[NH2])NCCCCN1C(=O)N(CCCCNC(=[NH2])N)C(=O)C(C1=O)(Cc1c(Br)cc(cc1Br)Br)Cc1c(Br)cc(cc1Br)Br

InChI 1/C28H32Br6N8O3/c29-15-9-19(31)17(20(32)10-15)13-28(14-18-21(33)11-16(30)12-22(18)34)23(43)41(7-3-1-5-39-25(35)36)27(45)42(24(28)44)8-4-2-6-40-26(37)38/h9-12H,1-8,13-14H2,(H4,35,36,39)(H4,37,38,40)/p+2/fC28H34Br6N8O3/h39-40H,35-38H2/q+2

InChI_3D 1S/C28H34Br6N8O3/c29-15-9-19(31)17(20(32)10-15)13-28(14-18-21(33)11-16(30)12-22(18)34)23(43)41(7-3-1-5-39-25(35)36)27(45)42(24(28)44)8-4-2-6-40-26(37)38/h9-12,39-40H,1-8,13-14,35-38H2

AuxInfo 1/1/N:23,24,21,22,27,28,25,26,1,2,3,4,19,20,7,8,5,6,9,10,11,12,13,14,16,17,15,18,40,41,42,43,44,45,29,33,30,34,35,36,31,32,37,38,39/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)(29,30)(31,32,33,34)(35,36,37,38)(39,40)(41,42)(43,44)/gE:(1,2)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOBrBrBrBrBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;s1d5;d2s5;s3d6;d4s6;;;;;;s13s14;s5s18;s6s18;;;s21;s22;s21;s22;s23;s24;d16;d17;s13s15s25;s14s15s26;s16;s17;s16s27;s17s28;d13;d14;d15;s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s33;s33;s34;s34;s35;s36;s29;s30;/rC:-.8814,-4.9984,0;-2.5147,-4.4127,0;-4.3368,-.1248,0;-4.0421,1.5851,0;-1.191,-3.2911,0;-2.7087,.475,0;-1.8649,-5.1796,0;-4.6852,.8126,0;-.5412,-4.058,0;-2.1811,-3.4646,0;-3.3518,-.2975,0;-3.0505,1.4203,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.0014,7.0126,0;6.9282,-2.0072,0;;-.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;-.8647,6.5126,0;7.7935,-2.5084,0;.8674,1.5126,0;1.7348,0,0;.0014,8.0126,0;6.9296,-1.0072,0;.8674,6.5126,0;6.0615,-2.506,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.2011,-6.1215,0;-5.6709,.981,0;.443,-3.8811,0;-2.8275,-2.7016,0;-3.0075,-1.2364,0;-2.4107,2.1888,0;-.5582,-5.3799,0;-3.0064,-4.5034,0;-4.6567,-.5091,0;-4.2163,2.0538,0;-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;-.8647,6.0126,0;7.7928,-3.0084,0;-.4316,8.2626,0;.4344,8.2626,0;7.3629,-.7578,0;6.4969,-.7566,0;1.3004,6.7626,0;6.0608,-3.006,0;-1.2977,6.7626,0;8.2269,-2.259,0;

Duplicates CHEMBL5196071_m2_s0_p7;CHEMBL5222259_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196071_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196071_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196071_m2_s0_p7.sdf

Formula	C₂₈H₃₄Br₆N₈O₃
MW	1010.05
InChIKey	NIPDTHNNQZHJAO-DYEOQUTQNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	79
Number_Heavy_Atoms	45
Number_Rings	3
Number_Bonds	81
Rotat_Bonds	16
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	4
XLogP3	0
XLogP	5.49
logP	9.0366
PSA	185.83
MR	206.562
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	266.24397
PM7_Total_Energy_ev	-7595.03166
PM7_Electronic_Energy_ev	-84330.63823
PM7_Dipole_Debye	47.07127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.597
PM7_LUMO_Energy_ev	-5.33
PM7_COSMO_Area_square_ang	646.18
PM7_COSMO_Volue_cubic_ang	833.3
PM7_Electron_Affinity_ev	5.33
PM7_Ionization_Energy_ev	12.597
PM7_Energy_Gap_ev	7.267
PM7_Global_Hardness_ev	3.6335
PM7_Global_Softness_ev	0.27521673317737716
PM7_Chemical_Potential_ev	-8.9635
PM7_Electronigativity_ev	8.9635
PM7_Back_Donation_Energy_ev	-0.908375
PM7_Electrophilicity_ev	11.056052325581396
OPENEYE_Name	[amino-[4-[3-[4-[[amino(azaniumylidene)methyl]amino]butyl]-2,4,6-trioxo-5,5-bis[(2,4,6-tribromophenyl)methyl]hexahydropyrimidin-1-yl]butylamino]methylene]ammonium
SMILES	c1c(cc(c(c1Br)CC2(C(=O)N(C(=O)N(C2=O)CCCCNC(=[NH2+])N)CCCCNC(=[NH2+])N)Cc3c(cc(cc3Br)Br)Br)Br)Br
Canonical_SMILES	NC(=[NH2])NCCCCN1C(=O)N(CCCCNC(=[NH2])N)C(=O)C(C1=O)(Cc1c(Br)cc(cc1Br)Br)Cc1c(Br)cc(cc1Br)Br
InChI	1/C28H32Br6N8O3/c29-15-9-19(31)17(20(32)10-15)13-28(14-18-21(33)11-16(30)12-22(18)34)23(43)41(7-3-1-5-39-25(35)36)27(45)42(24(28)44)8-4-2-6-40-26(37)38/h9-12H,1-8,13-14H2,(H4,35,36,39)(H4,37,38,40)/p+2/fC28H34Br6N8O3/h39-40H,35-38H2/q+2
InChI_3D	1S/C28H34Br6N8O3/c29-15-9-19(31)17(20(32)10-15)13-28(14-18-21(33)11-16(30)12-22(18)34)23(43)41(7-3-1-5-39-25(35)36)27(45)42(24(28)44)8-4-2-6-40-26(37)38/h9-12,39-40H,1-8,13-14,35-38H2
AuxInfo	1/1/N:23,24,21,22,27,28,25,26,1,2,3,4,19,20,7,8,5,6,9,10,11,12,13,14,16,17,15,18,40,41,42,43,44,45,29,33,30,34,35,36,31,32,37,38,39/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)(29,30)(31,32,33,34)(35,36,37,38)(39,40)(41,42)(43,44)/gE:(1,2)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOBrBrBrBrBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;s1d5;d2s5;s3d6;d4s6;;;;;;s13s14;s5s18;s6s18;;;s21;s22;s21;s22;s23;s24;d16;d17;s13s15s25;s14s15s26;s16;s17;s16s27;s17s28;d13;d14;d15;s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s33;s33;s34;s34;s35;s36;s29;s30;/rC:-.8814,-4.9984,0;-2.5147,-4.4127,0;-4.3368,-.1248,0;-4.0421,1.5851,0;-1.191,-3.2911,0;-2.7087,.475,0;-1.8649,-5.1796,0;-4.6852,.8126,0;-.5412,-4.058,0;-2.1811,-3.4646,0;-3.3518,-.2975,0;-3.0505,1.4203,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.0014,7.0126,0;6.9282,-2.0072,0;;-.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;-.8647,6.5126,0;7.7935,-2.5084,0;.8674,1.5126,0;1.7348,0,0;.0014,8.0126,0;6.9296,-1.0072,0;.8674,6.5126,0;6.0615,-2.506,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-2.2011,-6.1215,0;-5.6709,.981,0;.443,-3.8811,0;-2.8275,-2.7016,0;-3.0075,-1.2364,0;-2.4107,2.1888,0;-.5582,-5.3799,0;-3.0064,-4.5034,0;-4.6567,-.5091,0;-4.2163,2.0538,0;-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;-.8647,6.0126,0;7.7928,-3.0084,0;-.4316,8.2626,0;.4344,8.2626,0;7.3629,-.7578,0;6.4969,-.7566,0;1.3004,6.7626,0;6.0608,-3.006,0;-1.2977,6.7626,0;8.2269,-2.259,0;
Duplicates	CHEMBL5196071_m2_s0_p7;CHEMBL5222259_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196071_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196071_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196071_m2_s0_p7.sdf