CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194921_p0_t0 (2537574)

Formula C₂₃H₂₆N₈O₂S

MW 478.57

InChIKey HZBQYKHWDIBULA-MFHQSJGRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 4.6854

PSA 150.3

MR 134.746

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.94867

PM7_Total_Energy_ev -5431.60282

PM7_Electronic_Energy_ev -50639.24572

PM7_Dipole_Debye 5.30444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.565

PM7_LUMO_Energy_ev -0.649

PM7_COSMO_Area_square_ang 455.24

PM7_COSMO_Volue_cubic_ang 550.29

PM7_Electron_Affinity_ev 0.649

PM7_Ionization_Energy_ev 8.565

PM7_Energy_Gap_ev 7.916

PM7_Global_Hardness_ev 3.958

PM7_Global_Softness_ev 0.25265285497726125

PM7_Chemical_Potential_ev -4.607

PM7_Electronigativity_ev 4.607

PM7_Back_Donation_Energy_ev -0.9895

PM7_Electrophilicity_ev 2.681208817584639

OPENEYE_Name 3-[[6-[(1-benzyl-4-piperidyl)amino]-9~{H}-purin-2-yl]amino]benzenesulfonamide

SMILES c1ccc(cc1)CN2CCC(CC2)Nc3c4c(nc(n3)Nc5cccc(c5)S(=O)(=O)N)[nH]cn4

Canonical_SMILES NS(=O)(=O)c1cccc(c1)Nc1nc(NC2CCN(CC2)Cc2ccccc2)c2c(n1)[nH]cn2

InChI 1/C23H26N8O2S/c24-34(32,33)19-8-4-7-18(13-19)28-23-29-21-20(25-15-26-21)22(30-23)27-17-9-11-31(12-10-17)14-16-5-2-1-3-6-16/h1-8,13,15,17H,9-12,14H2,(H2,24,32,33)(H3,25,26,27,28,29,30)/f/h26-28H,24H2

InChI_3D 1S/C23H26N8O2S/c24-34(32,33)19-8-4-7-18(13-19)28-23-29-21-20(25-15-26-21)22(30-23)27-17-9-11-31(12-10-17)14-16-5-2-1-3-6-16/h1-8,13,15,17H,9-12,14H2,(H2,24,32,33)(H3,25,26,27,28,29,30)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,18,19,20,21,9,23,10,11,22,13,14,12,15,16,17,29,24,27,31,30,25,26,28,32,33,34/E:(2,3)(5,6)(9,10)(11,12)(32,33)/F:m/E:m/CRV:34.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;;s7d9;d8s9;d12;s12;;;;s18;s19;s18s19;s11;d10s12;s15d17;d16s17;s10s15;s20s21s23;;s13s17;s16s22;;;s14s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s27;s29;s29;s30;s31;/rC:-3.5803,7.5307,0;-2.5947,7.3609,0;-4.2245,6.7659,0;-3.4675,-.0135,0;-2.25,6.4166,0;-3.8798,5.8216,0;-2.6029,-.5161,0;-4.338,-.5161,0;-3.4706,-2.0187,0;2.4178,-1.0115,0;-2.8908,5.6422,0;.868,-.5079,0;-2.6,-1.5161,0;-4.344,-1.5212,0;.868,-1.515,0;;-.868,-1.5137,0;-2.501,2.0448,0;-.8713,2.6398,0;-2.8458,2.9891,0;-1.216,3.5841,0;-1.5155,1.875,0;-2.5479,4.7029,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-2.205,3.7635,0;-6.0761,-2.5211,0;-1.7333,-2.0149,0;0,1,0;-5.71,-1.1551,0;-4.7101,-2.8872,0;-5.2101,-2.0212,0;-3.7517,8.0004,0;-2.2743,7.7447,0;-4.7169,6.8529,0;-3.4667,.4865,0;-1.7573,6.3317,0;-4.202,5.4393,0;-2.1699,-.2661,0;-4.7703,-.2648,0;-3.4692,-2.5187,0;2.9178,-1.0115,0;-2.4996,1.5448,0;-2.9933,1.9571,0;-.4382,2.8898,0;-.5502,2.2565,0;-3.278,2.7378,0;-3.169,3.3705,0;-1.2145,4.0841,0;-.7235,3.6704,0;-1.6856,1.4048,0;-2.0782,4.8743,0;-3.0176,4.5314,0;1.9803,-2.3018,0;-6.5091,-2.2711,0;-6.0761,-3.0211,0;-1.7326,-2.5149,0;.433,1.25,0;

Duplicates CHEMBL5194921_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194921_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194921_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194921_p0_t0.sdf

Formula	C₂₃H₂₆N₈O₂S
MW	478.57
InChIKey	HZBQYKHWDIBULA-MFHQSJGRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	4.6854
PSA	150.3
MR	134.746
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.94867
PM7_Total_Energy_ev	-5431.60282
PM7_Electronic_Energy_ev	-50639.24572
PM7_Dipole_Debye	5.30444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.565
PM7_LUMO_Energy_ev	-0.649
PM7_COSMO_Area_square_ang	455.24
PM7_COSMO_Volue_cubic_ang	550.29
PM7_Electron_Affinity_ev	0.649
PM7_Ionization_Energy_ev	8.565
PM7_Energy_Gap_ev	7.916
PM7_Global_Hardness_ev	3.958
PM7_Global_Softness_ev	0.25265285497726125
PM7_Chemical_Potential_ev	-4.607
PM7_Electronigativity_ev	4.607
PM7_Back_Donation_Energy_ev	-0.9895
PM7_Electrophilicity_ev	2.681208817584639
OPENEYE_Name	3-[[6-[(1-benzyl-4-piperidyl)amino]-9~{H}-purin-2-yl]amino]benzenesulfonamide
SMILES	c1ccc(cc1)CN2CCC(CC2)Nc3c4c(nc(n3)Nc5cccc(c5)S(=O)(=O)N)[nH]cn4
Canonical_SMILES	NS(=O)(=O)c1cccc(c1)Nc1nc(NC2CCN(CC2)Cc2ccccc2)c2c(n1)[nH]cn2
InChI	1/C23H26N8O2S/c24-34(32,33)19-8-4-7-18(13-19)28-23-29-21-20(25-15-26-21)22(30-23)27-17-9-11-31(12-10-17)14-16-5-2-1-3-6-16/h1-8,13,15,17H,9-12,14H2,(H2,24,32,33)(H3,25,26,27,28,29,30)/f/h26-28H,24H2
InChI_3D	1S/C23H26N8O2S/c24-34(32,33)19-8-4-7-18(13-19)28-23-29-21-20(25-15-26-21)22(30-23)27-17-9-11-31(12-10-17)14-16-5-2-1-3-6-16/h1-8,13,15,17H,9-12,14H2,(H2,24,32,33)(H3,25,26,27,28,29,30)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,18,19,20,21,9,23,10,11,22,13,14,12,15,16,17,29,24,27,31,30,25,26,28,32,33,34/E:(2,3)(5,6)(9,10)(11,12)(32,33)/F:m/E:m/CRV:34.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;;s7d9;d8s9;d12;s12;;;;s18;s19;s18s19;s11;d10s12;s15d17;d16s17;s10s15;s20s21s23;;s13s17;s16s22;;;s14s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s27;s29;s29;s30;s31;/rC:-3.5803,7.5307,0;-2.5947,7.3609,0;-4.2245,6.7659,0;-3.4675,-.0135,0;-2.25,6.4166,0;-3.8798,5.8216,0;-2.6029,-.5161,0;-4.338,-.5161,0;-3.4706,-2.0187,0;2.4178,-1.0115,0;-2.8908,5.6422,0;.868,-.5079,0;-2.6,-1.5161,0;-4.344,-1.5212,0;.868,-1.515,0;;-.868,-1.5137,0;-2.501,2.0448,0;-.8713,2.6398,0;-2.8458,2.9891,0;-1.216,3.5841,0;-1.5155,1.875,0;-2.5479,4.7029,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-2.205,3.7635,0;-6.0761,-2.5211,0;-1.7333,-2.0149,0;0,1,0;-5.71,-1.1551,0;-4.7101,-2.8872,0;-5.2101,-2.0212,0;-3.7517,8.0004,0;-2.2743,7.7447,0;-4.7169,6.8529,0;-3.4667,.4865,0;-1.7573,6.3317,0;-4.202,5.4393,0;-2.1699,-.2661,0;-4.7703,-.2648,0;-3.4692,-2.5187,0;2.9178,-1.0115,0;-2.4996,1.5448,0;-2.9933,1.9571,0;-.4382,2.8898,0;-.5502,2.2565,0;-3.278,2.7378,0;-3.169,3.3705,0;-1.2145,4.0841,0;-.7235,3.6704,0;-1.6856,1.4048,0;-2.0782,4.8743,0;-3.0176,4.5314,0;1.9803,-2.3018,0;-6.5091,-2.2711,0;-6.0761,-3.0211,0;-1.7326,-2.5149,0;.433,1.25,0;
Duplicates	CHEMBL5194921_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194921_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194921_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194921_p0_t0.sdf