CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188836_m2_s0_p0 (2530838)

Formula C₂₆H₃₀Br₄N₈O₃

MW 822.19

InChIKey WNEFHLAMNMXWHH-GZCWCFKMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 2.91

logP 6.303

PSA 181.49

MR 179.623

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.88451

PM7_Total_Energy_ev -6863.30249

PM7_Electronic_Energy_ev -74647.67187

PM7_Dipole_Debye 5.2688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.977

PM7_LUMO_Energy_ev -1.049

PM7_COSMO_Area_square_ang 542.15

PM7_COSMO_Volue_cubic_ang 750.41

PM7_Electron_Affinity_ev 1.049

PM7_Ionization_Energy_ev 8.977

PM7_Energy_Gap_ev 7.928

PM7_Global_Hardness_ev 3.964

PM7_Global_Softness_ev 0.2522704339051463

PM7_Chemical_Potential_ev -5.013

PM7_Electronigativity_ev 5.013

PM7_Back_Donation_Energy_ev -0.991

PM7_Electrophilicity_ev 3.1697993188698286

OPENEYE_Name 1-[3-[5,5-bis[(3,5-dibromophenyl)methyl]-3-(3-guanidinopropyl)-2,4,6-trioxo-hexahydropyrimidin-1-yl]propyl]guanidine

SMILES c1c(cc(cc1Br)Br)CC2(C(=O)N(C(=O)N(C2=O)CCCNC(=N)N)CCCNC(=N)N)Cc3cc(cc(c3)Br)Br

Canonical_SMILES NC(=N)NCCCN1C(=O)N(CCCNC(=N)N)C(=O)C(C1=O)(Cc1cc(Br)cc(c1)Br)Cc1cc(Br)cc(c1)Br

InChI 1/C26H30Br4N8O3/c27-17-7-15(8-18(28)11-17)13-26(14-16-9-19(29)12-20(30)10-16)21(39)37(5-1-3-35-23(31)32)25(41)38(22(26)40)6-2-4-36-24(33)34/h7-12H,1-6,13-14H2,(H4,31,32,35)(H4,33,34,36)/f/h31,33,35-36H,32,34H2

InChI_3D 1S/C26H30Br4N8O3/c27-17-7-15(8-18(28)11-17)13-26(14-16-9-19(29)12-20(30)10-16)21(39)37(5-1-3-35-23(31)32)25(41)38(22(26)40)6-2-4-36-24(33)34/h7-12H,1-6,13-14H2,(H4,31,32,35)(H4,33,34,36)

AuxInfo 1/1/N:21,22,25,26,23,24,1,2,3,4,5,6,19,20,7,8,9,10,11,12,13,14,16,17,15,18,38,39,40,41,27,31,28,32,33,34,29,30,35,36,37/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)(39,40)/gE:(1,2)/F:m/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)(31,33)(32,34)(35,36)(37,38)(39,40)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOBrBrBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;s1d5;d2s5;s3d6;d4s6;;;;;;s13s14;s7s18;s8s18;;;s21;s22;s21;s22;w16;w17;s13s15s23;s14s15s24;s16;s17;s16s25;s17s26;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;s28;s31;s31;s32;s32;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;.0014,6.0126,0;6.0628,-1.506,0;;-.5955,-1.6456,0;-1.7237,.3023,0;.8674,3.5126,0;3.4655,-1.0024,0;.8674,2.5126,0;2.6001,-.5012,0;.8674,4.5126,0;4.3308,-1.5036,0;-.8647,5.5126,0;6.0642,-.506,0;.8674,1.5126,0;1.7348,0,0;.0014,7.0126,0;6.9282,-2.0072,0;.8674,5.5126,0;5.1961,-2.0048,0;-.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;.3674,3.5126,0;1.3674,3.5126,0;3.7161,-.5697,0;3.2149,-1.4351,0;1.3674,2.5126,0;.3674,2.5126,0;2.3495,-.9339,0;2.8507,-.0685,0;.3674,4.5126,0;1.3674,4.5126,0;4.5814,-1.0709,0;4.0802,-1.9363,0;-.8647,5.0126,0;5.6316,-.2554,0;-.4316,7.2626,0;.4344,7.2626,0;7.3615,-1.7578,0;6.9275,-2.5072,0;1.3004,5.7626,0;5.1954,-2.5048,0;

Duplicates CHEMBL5188836_m2_s0_p0;CHEMBL5221834_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188836_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188836_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188836_m2_s0_p0.sdf

Formula	C₂₆H₃₀Br₄N₈O₃
MW	822.19
InChIKey	WNEFHLAMNMXWHH-GZCWCFKMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	2.91
logP	6.303
PSA	181.49
MR	179.623
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.88451
PM7_Total_Energy_ev	-6863.30249
PM7_Electronic_Energy_ev	-74647.67187
PM7_Dipole_Debye	5.2688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.977
PM7_LUMO_Energy_ev	-1.049
PM7_COSMO_Area_square_ang	542.15
PM7_COSMO_Volue_cubic_ang	750.41
PM7_Electron_Affinity_ev	1.049
PM7_Ionization_Energy_ev	8.977
PM7_Energy_Gap_ev	7.928
PM7_Global_Hardness_ev	3.964
PM7_Global_Softness_ev	0.2522704339051463
PM7_Chemical_Potential_ev	-5.013
PM7_Electronigativity_ev	5.013
PM7_Back_Donation_Energy_ev	-0.991
PM7_Electrophilicity_ev	3.1697993188698286
OPENEYE_Name	1-[3-[5,5-bis[(3,5-dibromophenyl)methyl]-3-(3-guanidinopropyl)-2,4,6-trioxo-hexahydropyrimidin-1-yl]propyl]guanidine
SMILES	c1c(cc(cc1Br)Br)CC2(C(=O)N(C(=O)N(C2=O)CCCNC(=N)N)CCCNC(=N)N)Cc3cc(cc(c3)Br)Br
Canonical_SMILES	NC(=N)NCCCN1C(=O)N(CCCNC(=N)N)C(=O)C(C1=O)(Cc1cc(Br)cc(c1)Br)Cc1cc(Br)cc(c1)Br
InChI	1/C26H30Br4N8O3/c27-17-7-15(8-18(28)11-17)13-26(14-16-9-19(29)12-20(30)10-16)21(39)37(5-1-3-35-23(31)32)25(41)38(22(26)40)6-2-4-36-24(33)34/h7-12H,1-6,13-14H2,(H4,31,32,35)(H4,33,34,36)/f/h31,33,35-36H,32,34H2
InChI_3D	1S/C26H30Br4N8O3/c27-17-7-15(8-18(28)11-17)13-26(14-16-9-19(29)12-20(30)10-16)21(39)37(5-1-3-35-23(31)32)25(41)38(22(26)40)6-2-4-36-24(33)34/h7-12H,1-6,13-14H2,(H4,31,32,35)(H4,33,34,36)
AuxInfo	1/1/N:21,22,25,26,23,24,1,2,3,4,5,6,19,20,7,8,9,10,11,12,13,14,16,17,15,18,38,39,40,41,27,31,28,32,33,34,29,30,35,36,37/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)(39,40)/gE:(1,2)/F:m/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)(31,33)(32,34)(35,36)(37,38)(39,40)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOBrBrBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;s1d5;d2s5;s3d6;d4s6;;;;;;s13s14;s7s18;s8s18;;;s21;s22;s21;s22;w16;w17;s13s15s23;s14s15s24;s16;s17;s16s25;s17s26;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;s28;s31;s31;s32;s32;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;.0014,6.0126,0;6.0628,-1.506,0;;-.5955,-1.6456,0;-1.7237,.3023,0;.8674,3.5126,0;3.4655,-1.0024,0;.8674,2.5126,0;2.6001,-.5012,0;.8674,4.5126,0;4.3308,-1.5036,0;-.8647,5.5126,0;6.0642,-.506,0;.8674,1.5126,0;1.7348,0,0;.0014,7.0126,0;6.9282,-2.0072,0;.8674,5.5126,0;5.1961,-2.0048,0;-.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;.3674,3.5126,0;1.3674,3.5126,0;3.7161,-.5697,0;3.2149,-1.4351,0;1.3674,2.5126,0;.3674,2.5126,0;2.3495,-.9339,0;2.8507,-.0685,0;.3674,4.5126,0;1.3674,4.5126,0;4.5814,-1.0709,0;4.0802,-1.9363,0;-.8647,5.0126,0;5.6316,-.2554,0;-.4316,7.2626,0;.4344,7.2626,0;7.3615,-1.7578,0;6.9275,-2.5072,0;1.3004,5.7626,0;5.1954,-2.5048,0;
Duplicates	CHEMBL5188836_m2_s0_p0;CHEMBL5221834_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188836_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188836_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188836_m2_s0_p0.sdf