CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196229_m2_s0_p7 (2538994)

Formula C₃₂H₄₄Br₄N₈O₃

MW 908.37

InChIKey WEISHMXFXUCCOM-OBFRBTTGNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 91

Number_Heavy_Atoms 47

Number_Rings 3

Number_Bonds 93

Rotat_Bonds 20

Unbranched_Chain 7

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 5.87

logP 9.072

PSA 185.83

MR 210.39

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 223.09842

PM7_Total_Energy_ev -7777.70081

PM7_Electronic_Energy_ev -90133.62575

PM7_Dipole_Debye 46.18269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.245

PM7_LUMO_Energy_ev -5.281

PM7_COSMO_Area_square_ang 672.4

PM7_COSMO_Volue_cubic_ang 882.29

PM7_Electron_Affinity_ev 5.281

PM7_Ionization_Energy_ev 12.245

PM7_Energy_Gap_ev 6.964

PM7_Global_Hardness_ev 3.482

PM7_Global_Softness_ev 0.2871912693854107

PM7_Chemical_Potential_ev -8.763

PM7_Electronigativity_ev 8.763

PM7_Back_Donation_Energy_ev -0.8705

PM7_Electrophilicity_ev 11.026733055715106

OPENEYE_Name [amino-[6-[3-[6-[[amino(azaniumylidene)methyl]amino]hexyl]-5,5-bis[(3,5-dibromophenyl)methyl]-2,4,6-trioxo-hexahydropyrimidin-1-yl]hexylamino]methylene]ammonium

SMILES c1c(cc(cc1Br)Br)CC2(C(=O)N(C(=O)N(C2=O)CCCCCCNC(=[NH2+])N)CCCCCCNC(=[NH2+])N)Cc3cc(cc(c3)Br)Br

Canonical_SMILES NC(=[NH2])NCCCCCCN1C(=O)N(CCCCCCNC(=[NH2])N)C(=O)C(C1=O)(Cc1cc(Br)cc(c1)Br)Cc1cc(Br)cc(c1)Br

InChI 1/C32H42Br4N8O3/c33-23-13-21(14-24(34)17-23)19-32(20-22-15-25(35)18-26(36)16-22)27(45)43(11-7-3-1-5-9-41-29(37)38)31(47)44(28(32)46)12-8-4-2-6-10-42-30(39)40/h13-18H,1-12,19-20H2,(H4,37,38,41)(H4,39,40,42)/p+2/fC32H44Br4N8O3/h41-42H,37-40H2/q+2

InChI_3D 1S/C32H44Br4N8O3/c33-23-13-21(14-24(34)17-23)19-32(20-22-15-25(35)18-26(36)16-22)27(45)43(11-7-3-1-5-9-41-29(37)38)31(47)44(28(32)46)12-8-4-2-6-10-42-30(39)40/h13-18,41-42H,1-12,19-20,37-40H2

AuxInfo 1/1/N:23,24,21,22,27,28,25,26,31,32,29,30,1,2,3,4,5,6,19,20,7,8,9,10,11,12,13,14,16,17,15,18,44,45,46,47,33,37,34,38,39,40,35,36,41,42,43/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)(41,42)(43,44)(45,46)/gE:(1,2)/F:m/E:m/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOBrBrBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;s1d5;d2s5;s3d6;d4s6;;;;;;s13s14;s7s18;s8s18;;;s21;s22;s21;s22;s23;s24;s25;s26;s27;s28;d16;d17;s13s15s29;s14s15s30;s16;s17;s16s31;s17s32;d13;d14;d15;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s37;s37;s38;s38;s39;s40;s33;s34;/rC:-1.92,-2.7628,0;-.2894,-3.3557,0;-3.0529,1.4139,0;-3.3552,-.2947,0;-1.618,-4.4714,0;-4.6837,.8213,0;-.9358,-2.5859,0;-2.7087,.475,0;-2.2644,-3.7016,0;-.6272,-4.3023,0;-4.0372,1.591,0;-4.346,-.1254,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.0014,9.0126,0;7.7907,-4.5084,0;;-.5955,-1.6456,0;-1.7237,.3023,0;.8674,4.5126,0;4.3308,-1.5036,0;.8674,5.5126,0;5.1961,-2.0048,0;.8674,3.5126,0;3.4655,-1.0024,0;.8674,6.5126,0;6.0615,-2.506,0;.8674,2.5126,0;2.6001,-.5012,0;.8674,7.5126,0;6.9268,-3.0072,0;-.8647,8.5126,0;6.924,-5.0072,0;.8674,1.5126,0;1.7348,0,0;.0014,10.0126,0;8.6561,-5.0096,0;.8674,8.5126,0;7.7921,-3.5084,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.2494,-3.8742,0;.0159,-5.0681,0;-4.3773,2.5313,0;-4.9892,-.8911,0;-2.2416,-2.3799,0;.2028,-3.2672,0;-2.7313,1.7968,0;-3.1831,-.7641,0;-1.7902,-4.9408,0;-5.1758,.9098,0;-1.0657,-1.4754,0;-.1253,-1.8157,0;-1.6373,.7948,0;-1.8101,-.1902,0;1.3674,4.5126,0;.3674,4.5126,0;4.0802,-1.9363,0;4.5814,-1.0709,0;.3674,5.5126,0;1.3674,5.5126,0;4.9455,-2.4375,0;5.4467,-1.5721,0;1.3674,3.5126,0;.3674,3.5126,0;3.2149,-1.4351,0;3.7161,-.5697,0;.3674,6.5126,0;1.3674,6.5126,0;5.8109,-2.9387,0;6.3121,-2.0733,0;1.3674,2.5126,0;.3674,2.5126,0;2.3495,-.9339,0;2.8507,-.0685,0;.3674,7.5126,0;1.3674,7.5126,0;6.6762,-3.4399,0;7.1774,-2.5745,0;-.8647,8.0126,0;6.4914,-4.7566,0;-.4316,10.2626,0;.4344,10.2626,0;8.6554,-5.5096,0;9.0894,-4.7602,0;1.3004,8.7626,0;8.2255,-3.259,0;-1.2977,8.7626,0;6.9233,-5.5072,0;

Duplicates CHEMBL5196229_m2_s0_p7;CHEMBL5222292_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196229_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196229_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196229_m2_s0_p7.sdf

Formula	C₃₂H₄₄Br₄N₈O₃
MW	908.37
InChIKey	WEISHMXFXUCCOM-OBFRBTTGNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	91
Number_Heavy_Atoms	47
Number_Rings	3
Number_Bonds	93
Rotat_Bonds	20
Unbranched_Chain	7
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	5.87
logP	9.072
PSA	185.83
MR	210.39
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	223.09842
PM7_Total_Energy_ev	-7777.70081
PM7_Electronic_Energy_ev	-90133.62575
PM7_Dipole_Debye	46.18269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.245
PM7_LUMO_Energy_ev	-5.281
PM7_COSMO_Area_square_ang	672.4
PM7_COSMO_Volue_cubic_ang	882.29
PM7_Electron_Affinity_ev	5.281
PM7_Ionization_Energy_ev	12.245
PM7_Energy_Gap_ev	6.964
PM7_Global_Hardness_ev	3.482
PM7_Global_Softness_ev	0.2871912693854107
PM7_Chemical_Potential_ev	-8.763
PM7_Electronigativity_ev	8.763
PM7_Back_Donation_Energy_ev	-0.8705
PM7_Electrophilicity_ev	11.026733055715106
OPENEYE_Name	[amino-[6-[3-[6-[[amino(azaniumylidene)methyl]amino]hexyl]-5,5-bis[(3,5-dibromophenyl)methyl]-2,4,6-trioxo-hexahydropyrimidin-1-yl]hexylamino]methylene]ammonium
SMILES	c1c(cc(cc1Br)Br)CC2(C(=O)N(C(=O)N(C2=O)CCCCCCNC(=[NH2+])N)CCCCCCNC(=[NH2+])N)Cc3cc(cc(c3)Br)Br
Canonical_SMILES	NC(=[NH2])NCCCCCCN1C(=O)N(CCCCCCNC(=[NH2])N)C(=O)C(C1=O)(Cc1cc(Br)cc(c1)Br)Cc1cc(Br)cc(c1)Br
InChI	1/C32H42Br4N8O3/c33-23-13-21(14-24(34)17-23)19-32(20-22-15-25(35)18-26(36)16-22)27(45)43(11-7-3-1-5-9-41-29(37)38)31(47)44(28(32)46)12-8-4-2-6-10-42-30(39)40/h13-18H,1-12,19-20H2,(H4,37,38,41)(H4,39,40,42)/p+2/fC32H44Br4N8O3/h41-42H,37-40H2/q+2
InChI_3D	1S/C32H44Br4N8O3/c33-23-13-21(14-24(34)17-23)19-32(20-22-15-25(35)18-26(36)16-22)27(45)43(11-7-3-1-5-9-41-29(37)38)31(47)44(28(32)46)12-8-4-2-6-10-42-30(39)40/h13-18,41-42H,1-12,19-20,37-40H2
AuxInfo	1/1/N:23,24,21,22,27,28,25,26,31,32,29,30,1,2,3,4,5,6,19,20,7,8,9,10,11,12,13,14,16,17,15,18,44,45,46,47,33,37,34,38,39,40,35,36,41,42,43/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)(41,42)(43,44)(45,46)/gE:(1,2)/F:m/E:m/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOBrBrBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;s1d5;d2s5;s3d6;d4s6;;;;;;s13s14;s7s18;s8s18;;;s21;s22;s21;s22;s23;s24;s25;s26;s27;s28;d16;d17;s13s15s29;s14s15s30;s16;s17;s16s31;s17s32;d13;d14;d15;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s37;s37;s38;s38;s39;s40;s33;s34;/rC:-1.92,-2.7628,0;-.2894,-3.3557,0;-3.0529,1.4139,0;-3.3552,-.2947,0;-1.618,-4.4714,0;-4.6837,.8213,0;-.9358,-2.5859,0;-2.7087,.475,0;-2.2644,-3.7016,0;-.6272,-4.3023,0;-4.0372,1.591,0;-4.346,-.1254,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.0014,9.0126,0;7.7907,-4.5084,0;;-.5955,-1.6456,0;-1.7237,.3023,0;.8674,4.5126,0;4.3308,-1.5036,0;.8674,5.5126,0;5.1961,-2.0048,0;.8674,3.5126,0;3.4655,-1.0024,0;.8674,6.5126,0;6.0615,-2.506,0;.8674,2.5126,0;2.6001,-.5012,0;.8674,7.5126,0;6.9268,-3.0072,0;-.8647,8.5126,0;6.924,-5.0072,0;.8674,1.5126,0;1.7348,0,0;.0014,10.0126,0;8.6561,-5.0096,0;.8674,8.5126,0;7.7921,-3.5084,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-3.2494,-3.8742,0;.0159,-5.0681,0;-4.3773,2.5313,0;-4.9892,-.8911,0;-2.2416,-2.3799,0;.2028,-3.2672,0;-2.7313,1.7968,0;-3.1831,-.7641,0;-1.7902,-4.9408,0;-5.1758,.9098,0;-1.0657,-1.4754,0;-.1253,-1.8157,0;-1.6373,.7948,0;-1.8101,-.1902,0;1.3674,4.5126,0;.3674,4.5126,0;4.0802,-1.9363,0;4.5814,-1.0709,0;.3674,5.5126,0;1.3674,5.5126,0;4.9455,-2.4375,0;5.4467,-1.5721,0;1.3674,3.5126,0;.3674,3.5126,0;3.2149,-1.4351,0;3.7161,-.5697,0;.3674,6.5126,0;1.3674,6.5126,0;5.8109,-2.9387,0;6.3121,-2.0733,0;1.3674,2.5126,0;.3674,2.5126,0;2.3495,-.9339,0;2.8507,-.0685,0;.3674,7.5126,0;1.3674,7.5126,0;6.6762,-3.4399,0;7.1774,-2.5745,0;-.8647,8.0126,0;6.4914,-4.7566,0;-.4316,10.2626,0;.4344,10.2626,0;8.6554,-5.5096,0;9.0894,-4.7602,0;1.3004,8.7626,0;8.2255,-3.259,0;-1.2977,8.7626,0;6.9233,-5.5072,0;
Duplicates	CHEMBL5196229_m2_s0_p7;CHEMBL5222292_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196229_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196229_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196229_m2_s0_p7.sdf