CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190719_p7_t0 (2532972)

Formula C₂₄H₂₂N₈O₅S

MW 534.55

InChIKey YBNRNNBTDHTLSY-XLMXXHFHNA-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 -56.68702

PM7_Total_Energy_ev -6386.28301

PM7_Electronic_Energy_ev -59974.5742

PM7_Dipole_Debye 6.24833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.454

PM7_LUMO_Energy_ev -1.106

PM7_COSMO_Area_square_ang 465.58

PM7_COSMO_Volue_cubic_ang 580.25

PM7_Electron_Affinity_ev 1.106

PM7_Ionization_Energy_ev 8.454

PM7_Energy_Gap_ev 7.348

PM7_Global_Hardness_ev 3.674

PM7_Global_Softness_ev 0.2721829069134458

PM7_Chemical_Potential_ev -4.78

PM7_Electronigativity_ev 4.78

PM7_Back_Donation_Energy_ev -0.9185

PM7_Electrophilicity_ev 3.109471965160588

OPENEYE_Name (2~{S})-2-azaniumyl-4-[[2-(7-benzyl-3-methyl-2,6-dioxo-purin-8-yl)sulfanyl-1~{H}-benzimidazol-5-yl]amino]-4-oxo-butanoate

SMILES c1ccc(cc1)Cn2c3c(nc2Sc4nc5cc(ccc5[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)nc([nH]2)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/h25-27,30H

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:21,1,2,3,4,5,7,6,8,23,22,9,12,24,11,10,19,13,14,17,20,15,18,16,31,32,27,25,26,29,30,28,35,33,36,37,34,38/E:(3,4)(5,6)(35,36)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOOOOO-SHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;d13;;;s13;;;;;s9;s19;s20s23;s10d15;s14d16;s11s15;s13s16s22;s17s18;s14s18s21;s24;s12s19;d17;d18;d19;d20;s20;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s23;s23;s24;s27;s29;s31;s31;s32;s31;/rC:8.4704,1.5059,0;7.4928,1.7165,0;8.7823,.5558,0;6.8203,.9694,0;8.1098,-.1913,0;.868,.5079,0;;.868,-1.5037,0;7.1254,.0117,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;5.997,-2.4598,0;5.1249,-2.9634,0;3.2858,-.5036,0;4.7859,-1.3695,0;6.8709,-2.9574,0;5.9942,-4.4661,0;-1.732,-1.0082,0;-3.9639,-1.1453,0;4.2633,-4.464,0;6.4563,-.7316,0;-2.5974,-1.5094,0;-3.4627,-2.0107,0;2.6938,-1.3184,0;4.3763,-2.2897,0;2.6938,.311,0;5.7873,-1.4748,0;6.8652,-3.9631,0;5.1289,-3.9634,0;-4.328,-2.5119,0;-.8653,-1.507,0;7.7369,-2.4573,0;5.9929,-5.4661,0;-1.7335,-.0082,0;-3.4651,-.2786,0;-4.9639,-1.1467,0;4.2858,-.5035,0;8.8049,1.8775,0;7.3389,2.1922,0;9.2715,.4526,0;6.3315,1.0747,0;8.2658,-.6664,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;4.013,-4.0312,0;4.5136,-4.8969,0;3.8304,-4.7143,0;6.0847,-.3971,0;6.828,-1.0661,0;-2.3468,-1.9421,0;-2.848,-1.0768,0;-3.2121,-2.4433,0;2.8483,.7865,0;7.2975,-4.2143,0;-4.0774,-2.9445,0;-4.5786,-2.0792,0;-.8646,-2.007,0;-4.7607,-2.7625,0;

Duplicates CHEMBL5190719_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190719_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190719_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190719_p7_t0.sdf

Formula	C₂₄H₂₂N₈O₅S
MW	534.55
InChIKey	YBNRNNBTDHTLSY-XLMXXHFHNA-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	-56.68702
PM7_Total_Energy_ev	-6386.28301
PM7_Electronic_Energy_ev	-59974.5742
PM7_Dipole_Debye	6.24833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.454
PM7_LUMO_Energy_ev	-1.106
PM7_COSMO_Area_square_ang	465.58
PM7_COSMO_Volue_cubic_ang	580.25
PM7_Electron_Affinity_ev	1.106
PM7_Ionization_Energy_ev	8.454
PM7_Energy_Gap_ev	7.348
PM7_Global_Hardness_ev	3.674
PM7_Global_Softness_ev	0.2721829069134458
PM7_Chemical_Potential_ev	-4.78
PM7_Electronigativity_ev	4.78
PM7_Back_Donation_Energy_ev	-0.9185
PM7_Electrophilicity_ev	3.109471965160588
OPENEYE_Name	(2~{S})-2-azaniumyl-4-[[2-(7-benzyl-3-methyl-2,6-dioxo-purin-8-yl)sulfanyl-1~{H}-benzimidazol-5-yl]amino]-4-oxo-butanoate
SMILES	c1ccc(cc1)Cn2c3c(nc2Sc4nc5cc(ccc5[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)nc([nH]2)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/h25-27,30H
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:21,1,2,3,4,5,7,6,8,23,22,9,12,24,11,10,19,13,14,17,20,15,18,16,31,32,27,25,26,29,30,28,35,33,36,37,34,38/E:(3,4)(5,6)(35,36)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOOOOO-SHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;d13;;;s13;;;;;s9;s19;s20s23;s10d15;s14d16;s11s15;s13s16s22;s17s18;s14s18s21;s24;s12s19;d17;d18;d19;d20;s20;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s23;s23;s24;s27;s29;s31;s31;s32;s31;/rC:8.4704,1.5059,0;7.4928,1.7165,0;8.7823,.5558,0;6.8203,.9694,0;8.1098,-.1913,0;.868,.5079,0;;.868,-1.5037,0;7.1254,.0117,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;5.997,-2.4598,0;5.1249,-2.9634,0;3.2858,-.5036,0;4.7859,-1.3695,0;6.8709,-2.9574,0;5.9942,-4.4661,0;-1.732,-1.0082,0;-3.9639,-1.1453,0;4.2633,-4.464,0;6.4563,-.7316,0;-2.5974,-1.5094,0;-3.4627,-2.0107,0;2.6938,-1.3184,0;4.3763,-2.2897,0;2.6938,.311,0;5.7873,-1.4748,0;6.8652,-3.9631,0;5.1289,-3.9634,0;-4.328,-2.5119,0;-.8653,-1.507,0;7.7369,-2.4573,0;5.9929,-5.4661,0;-1.7335,-.0082,0;-3.4651,-.2786,0;-4.9639,-1.1467,0;4.2858,-.5035,0;8.8049,1.8775,0;7.3389,2.1922,0;9.2715,.4526,0;6.3315,1.0747,0;8.2658,-.6664,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;4.013,-4.0312,0;4.5136,-4.8969,0;3.8304,-4.7143,0;6.0847,-.3971,0;6.828,-1.0661,0;-2.3468,-1.9421,0;-2.848,-1.0768,0;-3.2121,-2.4433,0;2.8483,.7865,0;7.2975,-4.2143,0;-4.0774,-2.9445,0;-4.5786,-2.0792,0;-.8646,-2.007,0;-4.7607,-2.7625,0;
Duplicates	CHEMBL5190719_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190719_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190719_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190719_p7_t0.sdf