CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190719_p0_t1 (2532971)

Formula C₂₄H₂₂N₈O₅S

MW 534.55

InChIKey YBNRNNBTDHTLSY-ZSKRNKHLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 13

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -0.57

logP 0.5958

PSA 220.7

MR 141.505

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.0204

PM7_Total_Energy_ev -6386.74423

PM7_Electronic_Energy_ev -58655.61638

PM7_Dipole_Debye 8.19337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.693

PM7_LUMO_Energy_ev -1.208

PM7_COSMO_Area_square_ang 482.39

PM7_COSMO_Volue_cubic_ang 567.1

PM7_Electron_Affinity_ev 1.208

PM7_Ionization_Energy_ev 8.693

PM7_Energy_Gap_ev 7.485

PM7_Global_Hardness_ev 3.7425

PM7_Global_Softness_ev 0.26720106880427524

PM7_Chemical_Potential_ev -4.9505

PM7_Electronigativity_ev 4.9505

PM7_Back_Donation_Energy_ev -0.935625

PM7_Electrophilicity_ev 3.274208450233801

OPENEYE_Name (2~{S})-2-azaniumyl-4-[[2-(7-benzyl-3-methyl-2,6-dioxo-purin-8-yl)sulfanyl-3~{H}-benzimidazol-5-yl]amino]-4-oxo-butanoate

SMILES c1ccc(cc1)Cn2c3c(nc2Sc4nc5ccc(cc5[nH]4)NC(=O)CC(C(=O)[O-])[NH3+])n(c(=O)[nH]c3=O)C

Canonical_SMILES O=C(C[C@@H](C(=O)O)[NH3+])Nc1ccc2c(c1)[nH]c(n2)Sc1nc2c(n1Cc1ccccc1)c(=O)[nH]c(=O)n2C

InChI 1/C24H22N8O5S/c1-31-19-18(20(34)30-23(31)37)32(11-12-5-3-2-4-6-12)24(29-19)38-22-27-15-8-7-13(9-16(15)28-22)26-17(33)10-14(25)21(35)36/h2-9,14H,10-11,25H2,1H3,(H,26,33)(H,27,28)(H,35,36)(H,30,34,37)/f/h25-26,28,30H

InChI_3D 1S/C24H22N8O5S/c1-31-19-18(20(34)30-23(31)37)32(11-12-5-3-2-4-6-12)24(29-19)38-22-27-15-8-7-13(9-16(15)28-22)26-17(33)10-14(25)21(35)36/h2-9,14H,10-11,25H2,1H3,(H,26,33)(H,27,28)(H,35,36)(H,30,34,37)/p+1/t14-/m0/s1

AuxInfo 1/1/N:21,1,2,3,4,5,7,6,8,23,22,9,12,24,10,11,19,13,14,17,20,15,18,16,32,31,25,27,26,29,30,28,36,34,33,37,35,38/E:(3,4)(5,6)(35,36)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;d13;;;s13;;;;;s9;s19;s20s23;s10d15;s14d16;s11s15;s13s16s22;s17s18;s14s18s21;s12s19;s24;s20;d17;d18;d19;d20;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s23;s23;s24;s27;s29;s31;s32;s32;s32;/rC:8.4704,2.5117,0;7.4928,2.7223,0;8.7823,1.5616,0;6.8203,1.9752,0;8.1098,.8145,0;.868,-.4979,0;;.868,1.5137,0;7.1254,1.0175,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;5.997,-1.454,0;5.1249,-1.9576,0;3.2858,.5022,0;4.7859,-.3637,0;6.8709,-1.9516,0;5.9942,-3.4603,0;-1.732,1.0008,0;-3.9645,1.1282,0;4.2633,-3.4582,0;6.4563,.2742,0;-2.5995,1.4982,0;-3.467,1.9957,0;2.6938,-.3126,0;4.3763,-1.2839,0;2.6938,1.3168,0;5.7873,-.469,0;6.8652,-2.9573,0;5.1289,-2.9576,0;-.8675,1.5033,0;-4.3345,2.4932,0;-4.9645,1.1253,0;7.7369,-1.4515,0;5.9929,-4.4603,0;-1.7291,.0008,0;-3.462,.2637,0;4.2858,.5023,0;8.8049,2.8833,0;7.3389,3.198,0;9.2715,1.4584,0;6.3315,2.0805,0;8.2658,.3394,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;4.013,-3.0254,0;4.5136,-3.8911,0;3.8304,-3.7085,0;6.0847,.6087,0;6.828,-.0603,0;-2.3508,1.932,0;-2.8483,1.0645,0;-3.2183,2.4294,0;2.8483,1.7923,0;7.2975,-3.2085,0;-.8689,2.0033,0;-4.0857,2.9269,0;-4.5832,2.0594,0;-4.7682,2.7419,0;

Duplicates CHEMBL5190719_p0_t1;CHEMBL5190719_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190719_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190719_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190719_p0_t1.sdf

Formula	C₂₄H₂₂N₈O₅S
MW	534.55
InChIKey	YBNRNNBTDHTLSY-ZSKRNKHLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	13
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-0.57
logP	0.5958
PSA	220.7
MR	141.505
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.0204
PM7_Total_Energy_ev	-6386.74423
PM7_Electronic_Energy_ev	-58655.61638
PM7_Dipole_Debye	8.19337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.693
PM7_LUMO_Energy_ev	-1.208
PM7_COSMO_Area_square_ang	482.39
PM7_COSMO_Volue_cubic_ang	567.1
PM7_Electron_Affinity_ev	1.208
PM7_Ionization_Energy_ev	8.693
PM7_Energy_Gap_ev	7.485
PM7_Global_Hardness_ev	3.7425
PM7_Global_Softness_ev	0.26720106880427524
PM7_Chemical_Potential_ev	-4.9505
PM7_Electronigativity_ev	4.9505
PM7_Back_Donation_Energy_ev	-0.935625
PM7_Electrophilicity_ev	3.274208450233801
OPENEYE_Name	(2~{S})-2-azaniumyl-4-[[2-(7-benzyl-3-methyl-2,6-dioxo-purin-8-yl)sulfanyl-3~{H}-benzimidazol-5-yl]amino]-4-oxo-butanoate
SMILES	c1ccc(cc1)Cn2c3c(nc2Sc4nc5ccc(cc5[nH]4)NC(=O)CC(C(=O)[O-])[NH3+])n(c(=O)[nH]c3=O)C
Canonical_SMILES	O=C(C[C@@H](C(=O)O)[NH3+])Nc1ccc2c(c1)[nH]c(n2)Sc1nc2c(n1Cc1ccccc1)c(=O)[nH]c(=O)n2C
InChI	1/C24H22N8O5S/c1-31-19-18(20(34)30-23(31)37)32(11-12-5-3-2-4-6-12)24(29-19)38-22-27-15-8-7-13(9-16(15)28-22)26-17(33)10-14(25)21(35)36/h2-9,14H,10-11,25H2,1H3,(H,26,33)(H,27,28)(H,35,36)(H,30,34,37)/f/h25-26,28,30H
InChI_3D	1S/C24H22N8O5S/c1-31-19-18(20(34)30-23(31)37)32(11-12-5-3-2-4-6-12)24(29-19)38-22-27-15-8-7-13(9-16(15)28-22)26-17(33)10-14(25)21(35)36/h2-9,14H,10-11,25H2,1H3,(H,26,33)(H,27,28)(H,35,36)(H,30,34,37)/p+1/t14-/m0/s1
AuxInfo	1/1/N:21,1,2,3,4,5,7,6,8,23,22,9,12,24,10,11,19,13,14,17,20,15,18,16,32,31,25,27,26,29,30,28,36,34,33,37,35,38/E:(3,4)(5,6)(35,36)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;d13;;;s13;;;;;s9;s19;s20s23;s10d15;s14d16;s11s15;s13s16s22;s17s18;s14s18s21;s12s19;s24;s20;d17;d18;d19;d20;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s23;s23;s24;s27;s29;s31;s32;s32;s32;/rC:8.4704,2.5117,0;7.4928,2.7223,0;8.7823,1.5616,0;6.8203,1.9752,0;8.1098,.8145,0;.868,-.4979,0;;.868,1.5137,0;7.1254,1.0175,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;5.997,-1.454,0;5.1249,-1.9576,0;3.2858,.5022,0;4.7859,-.3637,0;6.8709,-1.9516,0;5.9942,-3.4603,0;-1.732,1.0008,0;-3.9645,1.1282,0;4.2633,-3.4582,0;6.4563,.2742,0;-2.5995,1.4982,0;-3.467,1.9957,0;2.6938,-.3126,0;4.3763,-1.2839,0;2.6938,1.3168,0;5.7873,-.469,0;6.8652,-2.9573,0;5.1289,-2.9576,0;-.8675,1.5033,0;-4.3345,2.4932,0;-4.9645,1.1253,0;7.7369,-1.4515,0;5.9929,-4.4603,0;-1.7291,.0008,0;-3.462,.2637,0;4.2858,.5023,0;8.8049,2.8833,0;7.3389,3.198,0;9.2715,1.4584,0;6.3315,2.0805,0;8.2658,.3394,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;4.013,-3.0254,0;4.5136,-3.8911,0;3.8304,-3.7085,0;6.0847,.6087,0;6.828,-.0603,0;-2.3508,1.932,0;-2.8483,1.0645,0;-3.2183,2.4294,0;2.8483,1.7923,0;7.2975,-3.2085,0;-.8689,2.0033,0;-4.0857,2.9269,0;-4.5832,2.0594,0;-4.7682,2.7419,0;
Duplicates	CHEMBL5190719_p0_t1;CHEMBL5190719_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190719_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190719_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190719_p0_t1.sdf