CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195681_m2_s0_p0 (2538412)

Formula C₂₄H₂₆Br₄N₈O₃

MW 794.14

InChIKey OTYGJFHKOPSEFA-HTOHOQTMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 12

Unbranched_Chain 3

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 1.92

logP 5.5228

PSA 181.49

MR 170.009

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.6098

PM7_Total_Energy_ev -6563.38966

PM7_Electronic_Energy_ev -71579.87981

PM7_Dipole_Debye 9.91224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.498

PM7_LUMO_Energy_ev -1.024

PM7_COSMO_Area_square_ang 485.2

PM7_COSMO_Volue_cubic_ang 688.78

PM7_Electron_Affinity_ev 1.024

PM7_Ionization_Energy_ev 8.498

PM7_Energy_Gap_ev 7.474

PM7_Global_Hardness_ev 3.737

PM7_Global_Softness_ev 0.2675943270002676

PM7_Chemical_Potential_ev -4.761

PM7_Electronigativity_ev 4.761

PM7_Back_Donation_Energy_ev -0.93425

PM7_Electrophilicity_ev 3.0327964945143164

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

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

Canonical_SMILES NC(=N)NCCN1C(=O)N(CCNC(=N)N)C(=O)C(C1=O)(Cc1cc(Br)cc(c1)Br)Cc1cc(Br)cc(c1)Br

InChI 1/C24H26Br4N8O3/c25-15-5-13(6-16(26)9-15)11-24(12-14-7-17(27)10-18(28)8-14)19(37)35(3-1-33-21(29)30)23(39)36(20(24)38)4-2-34-22(31)32/h5-10H,1-4,11-12H2,(H4,29,30,33)(H4,31,32,34)/f/h29,31,33-34H,30,32H2

InChI_3D 1S/C24H26Br4N8O3/c25-15-5-13(6-16(26)9-15)11-24(12-14-7-17(27)10-18(28)8-14)19(37)35(3-1-33-21(29)30)23(39)36(20(24)38)4-2-34-22(31)32/h5-10H,1-4,11-12H2,(H4,29,30,33)(H4,31,32,34)

AuxInfo 1/1/N:23,24,21,22,1,2,3,4,5,6,19,20,7,8,9,10,11,12,13,14,16,17,15,18,36,37,38,39,25,29,26,30,31,32,27,28,33,34,35/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22)(25,26,27,28)(29,30,31,32)(33,34)(35,36)(37,38)/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)(25,26,27,28)(29,31)(30,32)(33,34)(35,36)(37,38)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOBrBrBrBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;s1d5;d2s5;s3d6;d4s6;;;;;;s13s14;s7s18;s8s18;;;s21;s22;w16;w17;s13s15s21;s14s15s22;s16;s17;s16s23;s17s24;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;s26;s29;s29;s30;s30;s31;s32;/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;.0014,5.0126,0;5.1975,-1.0048,0;;-.5955,-1.6456,0;-1.7237,.3023,0;.8674,2.5126,0;2.6001,-.5012,0;.8674,3.5126,0;3.4655,-1.0024,0;-.8647,4.5126,0;5.1989,-.0048,0;.8674,1.5126,0;1.7348,0,0;.0014,6.0126,0;6.0628,-1.506,0;.8674,4.5126,0;4.3308,-1.5036,0;-.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;1.3674,2.5126,0;.3674,2.5126,0;2.3495,-.9339,0;2.8507,-.0685,0;.3674,3.5126,0;1.3674,3.5126,0;3.7161,-.5697,0;3.2149,-1.4351,0;-.8647,4.0126,0;4.7662,.2458,0;-.4316,6.2626,0;.4344,6.2626,0;6.4962,-1.2566,0;6.0622,-2.006,0;1.3004,4.7626,0;4.3301,-2.0036,0;

Duplicates CHEMBL5195681_m2_s0_p0;CHEMBL5222323_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195681_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195681_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195681_m2_s0_p0.sdf

Formula	C₂₄H₂₆Br₄N₈O₃
MW	794.14
InChIKey	OTYGJFHKOPSEFA-HTOHOQTMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	12
Unbranched_Chain	3
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	1.92
logP	5.5228
PSA	181.49
MR	170.009
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.6098
PM7_Total_Energy_ev	-6563.38966
PM7_Electronic_Energy_ev	-71579.87981
PM7_Dipole_Debye	9.91224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.498
PM7_LUMO_Energy_ev	-1.024
PM7_COSMO_Area_square_ang	485.2
PM7_COSMO_Volue_cubic_ang	688.78
PM7_Electron_Affinity_ev	1.024
PM7_Ionization_Energy_ev	8.498
PM7_Energy_Gap_ev	7.474
PM7_Global_Hardness_ev	3.737
PM7_Global_Softness_ev	0.2675943270002676
PM7_Chemical_Potential_ev	-4.761
PM7_Electronigativity_ev	4.761
PM7_Back_Donation_Energy_ev	-0.93425
PM7_Electrophilicity_ev	3.0327964945143164
OPENEYE_Name	1-[2-[5,5-bis[(3,5-dibromophenyl)methyl]-3-(2-guanidinoethyl)-2,4,6-trioxo-hexahydropyrimidin-1-yl]ethyl]guanidine
SMILES	c1c(cc(cc1Br)Br)CC2(C(=O)N(C(=O)N(C2=O)CCNC(=N)N)CCNC(=N)N)Cc3cc(cc(c3)Br)Br
Canonical_SMILES	NC(=N)NCCN1C(=O)N(CCNC(=N)N)C(=O)C(C1=O)(Cc1cc(Br)cc(c1)Br)Cc1cc(Br)cc(c1)Br
InChI	1/C24H26Br4N8O3/c25-15-5-13(6-16(26)9-15)11-24(12-14-7-17(27)10-18(28)8-14)19(37)35(3-1-33-21(29)30)23(39)36(20(24)38)4-2-34-22(31)32/h5-10H,1-4,11-12H2,(H4,29,30,33)(H4,31,32,34)/f/h29,31,33-34H,30,32H2
InChI_3D	1S/C24H26Br4N8O3/c25-15-5-13(6-16(26)9-15)11-24(12-14-7-17(27)10-18(28)8-14)19(37)35(3-1-33-21(29)30)23(39)36(20(24)38)4-2-34-22(31)32/h5-10H,1-4,11-12H2,(H4,29,30,33)(H4,31,32,34)
AuxInfo	1/1/N:23,24,21,22,1,2,3,4,5,6,19,20,7,8,9,10,11,12,13,14,16,17,15,18,36,37,38,39,25,29,26,30,31,32,27,28,33,34,35/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22)(25,26,27,28)(29,30,31,32)(33,34)(35,36)(37,38)/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)(25,26,27,28)(29,31)(30,32)(33,34)(35,36)(37,38)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOBrBrBrBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;s1d5;d2s5;s3d6;d4s6;;;;;;s13s14;s7s18;s8s18;;;s21;s22;w16;w17;s13s15s21;s14s15s22;s16;s17;s16s23;s17s24;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;s26;s29;s29;s30;s30;s31;s32;/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;.0014,5.0126,0;5.1975,-1.0048,0;;-.5955,-1.6456,0;-1.7237,.3023,0;.8674,2.5126,0;2.6001,-.5012,0;.8674,3.5126,0;3.4655,-1.0024,0;-.8647,4.5126,0;5.1989,-.0048,0;.8674,1.5126,0;1.7348,0,0;.0014,6.0126,0;6.0628,-1.506,0;.8674,4.5126,0;4.3308,-1.5036,0;-.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;1.3674,2.5126,0;.3674,2.5126,0;2.3495,-.9339,0;2.8507,-.0685,0;.3674,3.5126,0;1.3674,3.5126,0;3.7161,-.5697,0;3.2149,-1.4351,0;-.8647,4.0126,0;4.7662,.2458,0;-.4316,6.2626,0;.4344,6.2626,0;6.4962,-1.2566,0;6.0622,-2.006,0;1.3004,4.7626,0;4.3301,-2.0036,0;
Duplicates	CHEMBL5195681_m2_s0_p0;CHEMBL5222323_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195681_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195681_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195681_m2_s0_p0.sdf