CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195790_m2_s0_p7 (2538522)

Formula C₃₄H₄₀Br₂N₁₀O₃

MW 796.56

InChIKey JXJWFFMVOKGPPM-KZNUZYLLNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 89

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 93

Rotat_Bonds 16

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 13

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 2.36

logP 7.083

PSA 211.61

MR 206.364

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 281.7812

PM7_Total_Energy_ev -7895.96778

PM7_Electronic_Energy_ev -93816.70829

PM7_Dipole_Debye 23.8081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.228

PM7_LUMO_Energy_ev -5.405

PM7_COSMO_Area_square_ang 643.88

PM7_COSMO_Volue_cubic_ang 823.56

PM7_Electron_Affinity_ev 5.405

PM7_Ionization_Energy_ev 12.228

PM7_Energy_Gap_ev 6.823

PM7_Global_Hardness_ev 3.4115

PM7_Global_Softness_ev 0.29312619082515023

PM7_Chemical_Potential_ev -8.8165

PM7_Electronigativity_ev 8.8165

PM7_Back_Donation_Energy_ev -0.852875

PM7_Electrophilicity_ev 11.392447933460355

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

SMILES c1cc(nc2c1cc(cc2)Br)CC3(C(=O)N(C(=O)N(C3=O)CCCCNC(=[NH2+])N)CCCCNC(=[NH2+])N)Cc4ccc5cc(ccc5n4)Br

Canonical_SMILES NC(=[NH2])NCCCCN1C(=O)N(CCCCNC(=[NH2])N)C(=O)C(C1=O)(Cc1ccc2c(n1)ccc(c2)Br)Cc1ccc2c(n1)ccc(c2)Br

InChI 1/C34H38Br2N10O3/c35-23-7-11-27-21(17-23)5-9-25(43-27)19-34(20-26-10-6-22-18-24(36)8-12-28(22)44-26)29(47)45(15-3-1-13-41-31(37)38)33(49)46(30(34)48)16-4-2-14-42-32(39)40/h5-12,17-18H,1-4,13-16,19-20H2,(H4,37,38,41)(H4,39,40,42)/p+2/fC34H40Br2N10O3/h41-42H,37-40H2/q+2

InChI_3D 1S/C34H40Br2N10O3/c35-23-7-11-27-21(17-23)5-9-25(43-27)19-34(20-26-10-6-22-18-24(36)8-12-28(22)44-26)29(47)45(15-3-1-13-41-31(37)38)33(49)46(30(34)48)16-4-2-14-42-32(39)40/h5-12,17-18,41-42H,1-4,13-16,19-20,37-40H2

AuxInfo 1/1/N:29,30,27,28,1,2,5,6,7,8,3,4,33,34,31,32,9,10,25,26,11,12,15,16,17,18,13,14,19,20,22,23,21,24,48,49,37,41,38,42,43,44,35,36,39,40,45,46,47/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)(31,32)(35,36)(37,38,39,40)(41,42)(43,44)(45,46)(47,48)/gE:(1,2)/F:m/E:m/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNNNNNOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;d1;d2;;;s1s9;s2s10;s3d11;s4d12;s5d9;s6d10;s7;s8;;;;;;s19s20;s17s24;s18s24;;;s27;s28;s27;s28;s29;s30;s13d17;s14d18;d22;d23;s19s21s31;s20s21s32;s22;s23;s22s33;s23s34;d19;d20;d21;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s37;s38;s41;s41;s42;s42;s43;s44;s37;s38;/rC:2.6039,-.5053,0;2.483,5.0887,0;.8707,1.5185,0;4.177,7.1454,0;0,1.0089,0;3.5246,7.915,0;3.4805,-.0073,0;3.1249,4.3113,0;.8707,-.4993,0;2.1895,6.7969,0;1.7371,0,0;2.831,6.0298,0;1.7414,1.0089,0;3.8254,6.1998,0;;2.5309,7.7407,0;3.4848,1.0014,0;4.1192,4.4813,0;6.5252,3.129,0;6.2115,1.4225,0;7.8461,2.0044,0;11.7396,6.5794,0;9.8477,-3.6559,0;5.8737,2.3637,0;4.3535,1.4968,0;4.7572,3.7113,0;8.8112,4.4759,0;7.8625,-.6461,0;9.4595,5.2373,0;8.1965,-1.5887,0;8.163,3.7145,0;7.5285,.2965,0;10.1078,5.9987,0;8.5304,-2.5313,0;2.6125,1.5125,0;4.472,5.4288,0;12.0748,5.6373,0;10.497,-2.8954,0;7.5147,2.9531,0;7.1946,1.2391,0;12.3878,7.3408,0;10.1816,-4.5985,0;10.756,6.7601,0;8.8644,-3.4739,0;6.1873,4.0701,0;5.5633,.6611,0;8.8292,1.8208,0;-.8653,-.5013,0;1.8877,8.5064,0;2.6011,-1.0053,0;1.99,5.0051,0;.8707,2.0185,0;4.6695,7.2318,0;-.4338,1.2576,0;3.6947,8.3852,0;3.9121,-.2597,0;2.9509,3.8426,0;.8712,-.9993,0;1.6971,6.71,0;4.1058,1.9311,0;4.6012,1.0624,0;5.1422,4.0303,0;4.3722,3.3923,0;9.1919,4.1518,0;8.4305,4.8,0;7.3912,-.8131,0;8.3338,-.4791,0;9.8402,4.9132,0;9.0788,5.5614,0;8.6677,-1.4217,0;7.7252,-1.7557,0;8.5437,3.3904,0;7.7823,4.0386,0;7.0572,.1295,0;7.9998,.4635,0;10.4885,5.6746,0;9.7271,6.3229,0;9.0017,-2.3643,0;8.0591,-2.6983,0;11.7507,5.2566,0;10.33,-2.4241,0;12.8796,7.2505,0;12.2202,7.8119,0;10.6733,-4.6896,0;9.857,-4.9788,0;10.5884,7.2312,0;8.5397,-3.8541,0;12.5666,5.5469,0;10.9886,-2.9865,0;

Duplicates CHEMBL5195790_m2_s0_p7;CHEMBL5222258_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195790_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195790_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195790_m2_s0_p7.sdf

Formula	C₃₄H₄₀Br₂N₁₀O₃
MW	796.56
InChIKey	JXJWFFMVOKGPPM-KZNUZYLLNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	89
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	93
Rotat_Bonds	16
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	13
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	2.36
logP	7.083
PSA	211.61
MR	206.364
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	281.7812
PM7_Total_Energy_ev	-7895.96778
PM7_Electronic_Energy_ev	-93816.70829
PM7_Dipole_Debye	23.8081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.228
PM7_LUMO_Energy_ev	-5.405
PM7_COSMO_Area_square_ang	643.88
PM7_COSMO_Volue_cubic_ang	823.56
PM7_Electron_Affinity_ev	5.405
PM7_Ionization_Energy_ev	12.228
PM7_Energy_Gap_ev	6.823
PM7_Global_Hardness_ev	3.4115
PM7_Global_Softness_ev	0.29312619082515023
PM7_Chemical_Potential_ev	-8.8165
PM7_Electronigativity_ev	8.8165
PM7_Back_Donation_Energy_ev	-0.852875
PM7_Electrophilicity_ev	11.392447933460355
OPENEYE_Name	[amino-[4-[3-[4-[[amino(azaniumylidene)methyl]amino]butyl]-5,5-bis[(6-bromo-2-quinolyl)methyl]-2,4,6-trioxo-hexahydropyrimidin-1-yl]butylamino]methylene]ammonium
SMILES	c1cc(nc2c1cc(cc2)Br)CC3(C(=O)N(C(=O)N(C3=O)CCCCNC(=[NH2+])N)CCCCNC(=[NH2+])N)Cc4ccc5cc(ccc5n4)Br
Canonical_SMILES	NC(=[NH2])NCCCCN1C(=O)N(CCCCNC(=[NH2])N)C(=O)C(C1=O)(Cc1ccc2c(n1)ccc(c2)Br)Cc1ccc2c(n1)ccc(c2)Br
InChI	1/C34H38Br2N10O3/c35-23-7-11-27-21(17-23)5-9-25(43-27)19-34(20-26-10-6-22-18-24(36)8-12-28(22)44-26)29(47)45(15-3-1-13-41-31(37)38)33(49)46(30(34)48)16-4-2-14-42-32(39)40/h5-12,17-18H,1-4,13-16,19-20H2,(H4,37,38,41)(H4,39,40,42)/p+2/fC34H40Br2N10O3/h41-42H,37-40H2/q+2
InChI_3D	1S/C34H40Br2N10O3/c35-23-7-11-27-21(17-23)5-9-25(43-27)19-34(20-26-10-6-22-18-24(36)8-12-28(22)44-26)29(47)45(15-3-1-13-41-31(37)38)33(49)46(30(34)48)16-4-2-14-42-32(39)40/h5-12,17-18,41-42H,1-4,13-16,19-20,37-40H2
AuxInfo	1/1/N:29,30,27,28,1,2,5,6,7,8,3,4,33,34,31,32,9,10,25,26,11,12,15,16,17,18,13,14,19,20,22,23,21,24,48,49,37,41,38,42,43,44,35,36,39,40,45,46,47/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)(31,32)(35,36)(37,38,39,40)(41,42)(43,44)(45,46)(47,48)/gE:(1,2)/F:m/E:m/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNNNNNOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;d1;d2;;;s1s9;s2s10;s3d11;s4d12;s5d9;s6d10;s7;s8;;;;;;s19s20;s17s24;s18s24;;;s27;s28;s27;s28;s29;s30;s13d17;s14d18;d22;d23;s19s21s31;s20s21s32;s22;s23;s22s33;s23s34;d19;d20;d21;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s37;s38;s41;s41;s42;s42;s43;s44;s37;s38;/rC:2.6039,-.5053,0;2.483,5.0887,0;.8707,1.5185,0;4.177,7.1454,0;0,1.0089,0;3.5246,7.915,0;3.4805,-.0073,0;3.1249,4.3113,0;.8707,-.4993,0;2.1895,6.7969,0;1.7371,0,0;2.831,6.0298,0;1.7414,1.0089,0;3.8254,6.1998,0;;2.5309,7.7407,0;3.4848,1.0014,0;4.1192,4.4813,0;6.5252,3.129,0;6.2115,1.4225,0;7.8461,2.0044,0;11.7396,6.5794,0;9.8477,-3.6559,0;5.8737,2.3637,0;4.3535,1.4968,0;4.7572,3.7113,0;8.8112,4.4759,0;7.8625,-.6461,0;9.4595,5.2373,0;8.1965,-1.5887,0;8.163,3.7145,0;7.5285,.2965,0;10.1078,5.9987,0;8.5304,-2.5313,0;2.6125,1.5125,0;4.472,5.4288,0;12.0748,5.6373,0;10.497,-2.8954,0;7.5147,2.9531,0;7.1946,1.2391,0;12.3878,7.3408,0;10.1816,-4.5985,0;10.756,6.7601,0;8.8644,-3.4739,0;6.1873,4.0701,0;5.5633,.6611,0;8.8292,1.8208,0;-.8653,-.5013,0;1.8877,8.5064,0;2.6011,-1.0053,0;1.99,5.0051,0;.8707,2.0185,0;4.6695,7.2318,0;-.4338,1.2576,0;3.6947,8.3852,0;3.9121,-.2597,0;2.9509,3.8426,0;.8712,-.9993,0;1.6971,6.71,0;4.1058,1.9311,0;4.6012,1.0624,0;5.1422,4.0303,0;4.3722,3.3923,0;9.1919,4.1518,0;8.4305,4.8,0;7.3912,-.8131,0;8.3338,-.4791,0;9.8402,4.9132,0;9.0788,5.5614,0;8.6677,-1.4217,0;7.7252,-1.7557,0;8.5437,3.3904,0;7.7823,4.0386,0;7.0572,.1295,0;7.9998,.4635,0;10.4885,5.6746,0;9.7271,6.3229,0;9.0017,-2.3643,0;8.0591,-2.6983,0;11.7507,5.2566,0;10.33,-2.4241,0;12.8796,7.2505,0;12.2202,7.8119,0;10.6733,-4.6896,0;9.857,-4.9788,0;10.5884,7.2312,0;8.5397,-3.8541,0;12.5666,5.5469,0;10.9886,-2.9865,0;
Duplicates	CHEMBL5195790_m2_s0_p7;CHEMBL5222258_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195790_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195790_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195790_m2_s0_p7.sdf