CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195681_m2_s0_p7 (2538413)

Formula C₂₄H₂₈Br₄N₈O₃

MW 796.15

InChIKey OTYGJFHKOPSEFA-RACQDODCNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 3

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 3

XLogP3 0

XLogP 1.92

logP 5.9512

PSA 185.83

MR 171.934

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 267.76525

PM7_Total_Energy_ev -6577.49663

PM7_Electronic_Energy_ev -70776.17796

PM7_Dipole_Debye 27.03128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.209

PM7_LUMO_Energy_ev -6.136

PM7_COSMO_Area_square_ang 510.14

PM7_COSMO_Volue_cubic_ang 701.8

PM7_Electron_Affinity_ev 6.136

PM7_Ionization_Energy_ev 13.209

PM7_Energy_Gap_ev 7.073

PM7_Global_Hardness_ev 3.5365

PM7_Global_Softness_ev 0.28276544606249115

PM7_Chemical_Potential_ev -9.6725

PM7_Electronigativity_ev 9.6725

PM7_Back_Donation_Energy_ev -0.884125

PM7_Electrophilicity_ev 13.22737964795702

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

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

Canonical_SMILES NC(=[NH2])NCCN1C(=O)N(CCNC(=[NH2])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)/p+2/fC24H28Br4N8O3/h33-34H,29-32H2/q+2

InChI_3D 1S/C24H28Br4N8O3/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/h5-10,33-34H,1-4,11-12,29-32H2

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:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOBrBrBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;s1d5;d2s5;s3d6;d4s6;;;;;;s13s14;s7s18;s8s18;;;s21;s22;d16;d17;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;s25;s26;/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;4.3294,-2.5036,0;;-.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;3.4627,-3.0024,0;.8674,1.5126,0;1.7348,0,0;.0014,6.0126,0;5.1947,-3.0048,0;.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;3.2149,-1.4351,0;3.7161,-.5697,0;-1.2977,4.7626,0;3.03,-2.7518,0;-.4316,6.2626,0;.4344,6.2626,0;5.1941,-3.5048,0;5.6281,-2.7554,0;1.3004,4.7626,0;4.7642,-1.2542,0;-.8647,4.0126,0;3.462,-3.5024,0;

Duplicates CHEMBL5195681_m2_s0_p7;CHEMBL5222323_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195681_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195681_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195681_m2_s0_p7.sdf

Formula	C₂₄H₂₈Br₄N₈O₃
MW	796.15
InChIKey	OTYGJFHKOPSEFA-RACQDODCNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	3
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	3
XLogP3	0
XLogP	1.92
logP	5.9512
PSA	185.83
MR	171.934
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	267.76525
PM7_Total_Energy_ev	-6577.49663
PM7_Electronic_Energy_ev	-70776.17796
PM7_Dipole_Debye	27.03128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.209
PM7_LUMO_Energy_ev	-6.136
PM7_COSMO_Area_square_ang	510.14
PM7_COSMO_Volue_cubic_ang	701.8
PM7_Electron_Affinity_ev	6.136
PM7_Ionization_Energy_ev	13.209
PM7_Energy_Gap_ev	7.073
PM7_Global_Hardness_ev	3.5365
PM7_Global_Softness_ev	0.28276544606249115
PM7_Chemical_Potential_ev	-9.6725
PM7_Electronigativity_ev	9.6725
PM7_Back_Donation_Energy_ev	-0.884125
PM7_Electrophilicity_ev	13.22737964795702
OPENEYE_Name	[amino-[2-[3-[2-[[amino(azaniumylidene)methyl]amino]ethyl]-5,5-bis[(3,5-dibromophenyl)methyl]-2,4,6-trioxo-hexahydropyrimidin-1-yl]ethylamino]methylene]ammonium
SMILES	c1c(cc(cc1Br)Br)CC2(C(=O)N(C(=O)N(C2=O)CCNC(=[NH2+])N)CCNC(=[NH2+])N)Cc3cc(cc(c3)Br)Br
Canonical_SMILES	NC(=[NH2])NCCN1C(=O)N(CCNC(=[NH2])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)/p+2/fC24H28Br4N8O3/h33-34H,29-32H2/q+2
InChI_3D	1S/C24H28Br4N8O3/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/h5-10,33-34H,1-4,11-12,29-32H2
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:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOBrBrBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;s1d5;d2s5;s3d6;d4s6;;;;;;s13s14;s7s18;s8s18;;;s21;s22;d16;d17;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;s25;s26;/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;4.3294,-2.5036,0;;-.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;3.4627,-3.0024,0;.8674,1.5126,0;1.7348,0,0;.0014,6.0126,0;5.1947,-3.0048,0;.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;3.2149,-1.4351,0;3.7161,-.5697,0;-1.2977,4.7626,0;3.03,-2.7518,0;-.4316,6.2626,0;.4344,6.2626,0;5.1941,-3.5048,0;5.6281,-2.7554,0;1.3004,4.7626,0;4.7642,-1.2542,0;-.8647,4.0126,0;3.462,-3.5024,0;
Duplicates	CHEMBL5195681_m2_s0_p7;CHEMBL5222323_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195681_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195681_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195681_m2_s0_p7.sdf