CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192356 (2534727)

Formula C₂₁H₁₈N₆O₂S

MW 418.47

InChIKey JSUKDSWMYLASNP-WKAABZQDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 2.982

PSA 126.66

MR 116.648

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.16702

PM7_Total_Energy_ev -4705.98016

PM7_Electronic_Energy_ev -40772.0386

PM7_Dipole_Debye 1.28429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -1.26

PM7_COSMO_Area_square_ang 392.59

PM7_COSMO_Volue_cubic_ang 469.61

PM7_Electron_Affinity_ev 1.26

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 7.799

PM7_Global_Hardness_ev 3.8995

PM7_Global_Softness_ev 0.25644313373509425

PM7_Chemical_Potential_ev -5.1595

PM7_Electronigativity_ev 5.1595

PM7_Back_Donation_Energy_ev -0.974875

PM7_Electrophilicity_ev 3.4133145595589176

OPENEYE_Name 8-(1~{H}-benzimidazol-2-ylsulfanyl)-7-benzyl-3-ethyl-purine-2,6-dione

SMILES c1ccc(cc1)Cn2c3c(nc2Sc4nc5ccccc5[nH]4)n(c(=O)[nH]c3=O)CC

Canonical_SMILES CCn1c(=O)[nH]c(=O)c2c1nc(n2Cc1ccccc1)Sc1nc2c([nH]1)cccc2

InChI 1/C21H18N6O2S/c1-2-26-17-16(18(28)25-20(26)29)27(12-13-8-4-3-5-9-13)21(24-17)30-19-22-14-10-6-7-11-15(14)23-19/h3-11H,2,12H2,1H3,(H,22,23)(H,25,28,29)/f/h22,25H

InChI_3D 1S/C21H18N6O2S/c1-2-26-17-16(18(28)25-20(26)29)27(12-13-8-4-3-5-9-13)21(24-17)30-19-22-14-10-6-7-11-15(14)23-19/h3-11H,2,12H2,1H3,(H,22,23)(H,25,28,29)

AuxInfo 1/1/N:19,21,1,2,3,4,5,6,7,8,9,20,10,11,12,13,14,17,15,18,16,22,24,23,26,27,25,28,29,30/E:(4,5)(6,7)(8,9)(10,11)(14,15)(22,23)/F:19,21,1,2,3,5,4,6,7,9,8,20,10,12,11,13,14,17,15,18,16,24,22,23,26,27,25,28,29,30/E:(4,5)(8,9)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;d13;;;s13;;;s10;s19;s11d15;s14d16;s12s15;s13s16s20;s17s18;s14s18s21;d17;d18;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s21;s21;s24;s26;/rC:8.4706,-1.5067,0;7.493,-1.7174,0;8.7824,-.5565,0;;0,1.0058,0;6.8204,-.9704,0;8.1098,.1905,0;.868,-.4979,0;.868,1.5137,0;7.1254,-.0126,0;1.736,-.0013,0;1.736,1.0058,0;5.9968,2.4587,0;5.1246,2.9622,0;3.2858,.5022,0;4.7857,1.3683,0;6.8706,2.9564,0;5.9937,4.465,0;3.3971,4.9632,0;6.4563,.7305,0;4.2628,4.4627,0;2.6938,-.3126,0;4.3761,2.2884,0;2.6938,1.3168,0;5.7872,1.4737,0;6.8648,3.9621,0;5.1285,3.9622,0;7.7367,2.4564,0;5.9923,5.465,0;4.2858,.5023,0;8.8051,-1.8783,0;7.3392,-2.1932,0;9.2716,-.4533,0;-.4327,-.2506,0;-.4337,1.2545,0;6.3317,-1.0758,0;8.2658,.6656,0;.8677,-.9979,0;.868,2.0137,0;3.1468,4.5303,0;3.6473,5.3961,0;2.9642,5.2135,0;6.0847,.396,0;6.8279,1.0651,0;4.513,4.8956,0;4.0126,4.0299,0;2.8483,1.7923,0;7.2971,4.2134,0;

Duplicates CHEMBL5192356

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192356.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192356.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192356.sdf

Formula	C₂₁H₁₈N₆O₂S
MW	418.47
InChIKey	JSUKDSWMYLASNP-WKAABZQDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	2.982
PSA	126.66
MR	116.648
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.16702
PM7_Total_Energy_ev	-4705.98016
PM7_Electronic_Energy_ev	-40772.0386
PM7_Dipole_Debye	1.28429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-1.26
PM7_COSMO_Area_square_ang	392.59
PM7_COSMO_Volue_cubic_ang	469.61
PM7_Electron_Affinity_ev	1.26
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	7.799
PM7_Global_Hardness_ev	3.8995
PM7_Global_Softness_ev	0.25644313373509425
PM7_Chemical_Potential_ev	-5.1595
PM7_Electronigativity_ev	5.1595
PM7_Back_Donation_Energy_ev	-0.974875
PM7_Electrophilicity_ev	3.4133145595589176
OPENEYE_Name	8-(1~{H}-benzimidazol-2-ylsulfanyl)-7-benzyl-3-ethyl-purine-2,6-dione
SMILES	c1ccc(cc1)Cn2c3c(nc2Sc4nc5ccccc5[nH]4)n(c(=O)[nH]c3=O)CC
Canonical_SMILES	CCn1c(=O)[nH]c(=O)c2c1nc(n2Cc1ccccc1)Sc1nc2c([nH]1)cccc2
InChI	1/C21H18N6O2S/c1-2-26-17-16(18(28)25-20(26)29)27(12-13-8-4-3-5-9-13)21(24-17)30-19-22-14-10-6-7-11-15(14)23-19/h3-11H,2,12H2,1H3,(H,22,23)(H,25,28,29)/f/h22,25H
InChI_3D	1S/C21H18N6O2S/c1-2-26-17-16(18(28)25-20(26)29)27(12-13-8-4-3-5-9-13)21(24-17)30-19-22-14-10-6-7-11-15(14)23-19/h3-11H,2,12H2,1H3,(H,22,23)(H,25,28,29)
AuxInfo	1/1/N:19,21,1,2,3,4,5,6,7,8,9,20,10,11,12,13,14,17,15,18,16,22,24,23,26,27,25,28,29,30/E:(4,5)(6,7)(8,9)(10,11)(14,15)(22,23)/F:19,21,1,2,3,5,4,6,7,9,8,20,10,12,11,13,14,17,15,18,16,24,22,23,26,27,25,28,29,30/E:(4,5)(8,9)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;d13;;;s13;;;s10;s19;s11d15;s14d16;s12s15;s13s16s20;s17s18;s14s18s21;d17;d18;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s21;s21;s24;s26;/rC:8.4706,-1.5067,0;7.493,-1.7174,0;8.7824,-.5565,0;;0,1.0058,0;6.8204,-.9704,0;8.1098,.1905,0;.868,-.4979,0;.868,1.5137,0;7.1254,-.0126,0;1.736,-.0013,0;1.736,1.0058,0;5.9968,2.4587,0;5.1246,2.9622,0;3.2858,.5022,0;4.7857,1.3683,0;6.8706,2.9564,0;5.9937,4.465,0;3.3971,4.9632,0;6.4563,.7305,0;4.2628,4.4627,0;2.6938,-.3126,0;4.3761,2.2884,0;2.6938,1.3168,0;5.7872,1.4737,0;6.8648,3.9621,0;5.1285,3.9622,0;7.7367,2.4564,0;5.9923,5.465,0;4.2858,.5023,0;8.8051,-1.8783,0;7.3392,-2.1932,0;9.2716,-.4533,0;-.4327,-.2506,0;-.4337,1.2545,0;6.3317,-1.0758,0;8.2658,.6656,0;.8677,-.9979,0;.868,2.0137,0;3.1468,4.5303,0;3.6473,5.3961,0;2.9642,5.2135,0;6.0847,.396,0;6.8279,1.0651,0;4.513,4.8956,0;4.0126,4.0299,0;2.8483,1.7923,0;7.2971,4.2134,0;
Duplicates	CHEMBL5192356
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192356.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192356.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192356.sdf