CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195178_p7_t0 (2537861)

Formula C₂₅H₂₄N₈O₅S

MW 548.58

InChIKey XIOGIICTCSCBAE-REBTVKSXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 11

Unbranched_Chain 2

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 -0.08

logP 0.9859

PSA 220.7

MR 146.312

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.58017

PM7_Total_Energy_ev -6536.3387

PM7_Electronic_Energy_ev -62638.29847

PM7_Dipole_Debye 9.51529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.069

PM7_LUMO_Energy_ev -1.424

PM7_COSMO_Area_square_ang 483.61

PM7_COSMO_Volue_cubic_ang 603.67

PM7_Electron_Affinity_ev 1.424

PM7_Ionization_Energy_ev 9.069

PM7_Energy_Gap_ev 7.645

PM7_Global_Hardness_ev 3.8225

PM7_Global_Softness_ev 0.2616088947024199

PM7_Chemical_Potential_ev -5.2465

PM7_Electronigativity_ev 5.2465

PM7_Back_Donation_Energy_ev -0.955625

PM7_Electrophilicity_ev 3.600492119032047

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

SMILES c1ccc(cc1)Cn2c3c(nc2Sc4nc5cc(ccc5[nH]4)NC(=O)CCC(C(=O)[O-])[NH3+])n(c(=O)[nH]c3=O)C

Canonical_SMILES O=C(Nc1ccc2c(c1)nc([nH]2)Sc1nc2c(n1Cc1ccccc1)c(=O)[nH]c(=O)n2C)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C25H24N8O5S/c1-32-20-19(21(35)31-24(32)38)33(12-13-5-3-2-4-6-13)25(30-20)39-23-28-16-9-7-14(11-17(16)29-23)27-18(34)10-8-15(26)22(36)37/h2-7,9,11,15H,8,10,12,26H2,1H3,(H,27,34)(H,28,29)(H,36,37)(H,31,35,38)/f/h26-28,31H

InChI_3D 1S/C25H24N8O5S/c1-32-20-19(21(35)31-24(32)38)33(12-13-5-3-2-4-6-13)25(30-20)39-23-28-16-9-7-14(11-17(16)29-23)27-18(34)10-8-15(26)22(36)37/h2-7,9,11,15H,8,10,12,26H2,1H3,(H,27,34)(H,28,29)(H,36,37)(H,31,35,38)/p+1/t15-/m0/s1

AuxInfo 1/1/N:21,1,2,3,4,5,7,24,6,23,8,22,9,12,25,11,10,19,13,14,17,20,15,18,16,32,33,28,26,27,30,31,29,36,34,37,38,35,39/E:(3,4)(5,6)(36,37)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;d13;;;s13;;;;;s9;s19;s23;s20s24;s10d15;s14d16;s11s15;s13s16s22;s17s18;s14s18s21;s25;s12s19;d17;d18;d19;d20;s20;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s30;s32;s32;s33;s32;/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;-.8639,-2.507,0;-3.9611,-3.1453,0;4.2633,-4.464,0;6.4563,-.7316,0;-1.7292,-3.0082,0;-2.5946,-3.5094,0;-3.4599,-4.0107,0;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;-4.3252,-4.5119,0;-.8653,-1.507,0;7.7369,-2.4573,0;5.9929,-5.4661,0;.0028,-3.0058,0;-3.4623,-2.2786,0;-4.9611,-3.1467,0;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;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-2.344,-3.9421,0;-2.8452,-3.0768,0;-3.2093,-4.4433,0;2.8483,.7865,0;7.2975,-4.2143,0;-4.0746,-4.9445,0;-4.5758,-4.0792,0;-1.2987,-1.2576,0;-4.7579,-4.7625,0;

Duplicates CHEMBL5195178_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195178_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195178_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195178_p7_t0.sdf

Formula	C₂₅H₂₄N₈O₅S
MW	548.58
InChIKey	XIOGIICTCSCBAE-REBTVKSXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	11
Unbranched_Chain	2
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	-0.08
logP	0.9859
PSA	220.7
MR	146.312
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.58017
PM7_Total_Energy_ev	-6536.3387
PM7_Electronic_Energy_ev	-62638.29847
PM7_Dipole_Debye	9.51529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.069
PM7_LUMO_Energy_ev	-1.424
PM7_COSMO_Area_square_ang	483.61
PM7_COSMO_Volue_cubic_ang	603.67
PM7_Electron_Affinity_ev	1.424
PM7_Ionization_Energy_ev	9.069
PM7_Energy_Gap_ev	7.645
PM7_Global_Hardness_ev	3.8225
PM7_Global_Softness_ev	0.2616088947024199
PM7_Chemical_Potential_ev	-5.2465
PM7_Electronigativity_ev	5.2465
PM7_Back_Donation_Energy_ev	-0.955625
PM7_Electrophilicity_ev	3.600492119032047
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[2-(7-benzyl-3-methyl-2,6-dioxo-purin-8-yl)sulfanyl-1~{H}-benzimidazol-5-yl]amino]-5-oxo-pentanoate
SMILES	c1ccc(cc1)Cn2c3c(nc2Sc4nc5cc(ccc5[nH]4)NC(=O)CCC(C(=O)[O-])[NH3+])n(c(=O)[nH]c3=O)C
Canonical_SMILES	O=C(Nc1ccc2c(c1)nc([nH]2)Sc1nc2c(n1Cc1ccccc1)c(=O)[nH]c(=O)n2C)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C25H24N8O5S/c1-32-20-19(21(35)31-24(32)38)33(12-13-5-3-2-4-6-13)25(30-20)39-23-28-16-9-7-14(11-17(16)29-23)27-18(34)10-8-15(26)22(36)37/h2-7,9,11,15H,8,10,12,26H2,1H3,(H,27,34)(H,28,29)(H,36,37)(H,31,35,38)/f/h26-28,31H
InChI_3D	1S/C25H24N8O5S/c1-32-20-19(21(35)31-24(32)38)33(12-13-5-3-2-4-6-13)25(30-20)39-23-28-16-9-7-14(11-17(16)29-23)27-18(34)10-8-15(26)22(36)37/h2-7,9,11,15H,8,10,12,26H2,1H3,(H,27,34)(H,28,29)(H,36,37)(H,31,35,38)/p+1/t15-/m0/s1
AuxInfo	1/1/N:21,1,2,3,4,5,7,24,6,23,8,22,9,12,25,11,10,19,13,14,17,20,15,18,16,32,33,28,26,27,30,31,29,36,34,37,38,35,39/E:(3,4)(5,6)(36,37)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;d13;;;s13;;;;;s9;s19;s23;s20s24;s10d15;s14d16;s11s15;s13s16s22;s17s18;s14s18s21;s25;s12s19;d17;d18;d19;d20;s20;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s30;s32;s32;s33;s32;/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;-.8639,-2.507,0;-3.9611,-3.1453,0;4.2633,-4.464,0;6.4563,-.7316,0;-1.7292,-3.0082,0;-2.5946,-3.5094,0;-3.4599,-4.0107,0;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;-4.3252,-4.5119,0;-.8653,-1.507,0;7.7369,-2.4573,0;5.9929,-5.4661,0;.0028,-3.0058,0;-3.4623,-2.2786,0;-4.9611,-3.1467,0;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;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-2.344,-3.9421,0;-2.8452,-3.0768,0;-3.2093,-4.4433,0;2.8483,.7865,0;7.2975,-4.2143,0;-4.0746,-4.9445,0;-4.5758,-4.0792,0;-1.2987,-1.2576,0;-4.7579,-4.7625,0;
Duplicates	CHEMBL5195178_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195178_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195178_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195178_p7_t0.sdf