CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194921_p7_t0 (2537576)

Formula C₂₃H₂₇N₈O₂S

MW 479.58

InChIKey HZBQYKHWDIBULA-SRLQGAQQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 4.8996

PSA 151.5

MR 135.709

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.06749

PM7_Total_Energy_ev -5439.19146

PM7_Electronic_Energy_ev -51033.76595

PM7_Dipole_Debye 12.3569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.663

PM7_LUMO_Energy_ev -3.656

PM7_COSMO_Area_square_ang 461.77

PM7_COSMO_Volue_cubic_ang 550.63

PM7_Electron_Affinity_ev 3.656

PM7_Ionization_Energy_ev 10.663

PM7_Energy_Gap_ev 7.007

PM7_Global_Hardness_ev 3.5035

PM7_Global_Softness_ev 0.2854288568574283

PM7_Chemical_Potential_ev -7.1595

PM7_Electronigativity_ev 7.1595

PM7_Back_Donation_Energy_ev -0.875875

PM7_Electrophilicity_ev 7.315319002426145

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

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)Nc3c4c(nc(n3)Nc5cccc(c5)S(=O)(=O)N)[nH]cn4

Canonical_SMILES NS(=O)(=O)c1cccc(c1)Nc1nc(N[C@@H]2CC[N@@H+](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)/p+1/fC23H27N8O2S/h26-28,31H,24H2/q+1

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)/p+1

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:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-6.3346,6.1316,0;-5.4714,6.6366,0;-6.3345,5.1316,0;-3.4675,-.0135,0;-4.5994,6.1366,0;-5.4625,4.6315,0;-2.6029,-.5161,0;-4.338,-.5161,0;-3.4706,-2.0187,0;2.4178,-1.0115,0;-4.5906,5.1315,0;.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;-3.7231,4.634,0;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;-6.7683,6.3803,0;-5.4736,7.1366,0;-6.7672,4.8809,0;-3.4667,.4865,0;-4.1679,6.3891,0;-5.4625,4.1315,0;-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;-3.4743,5.0678,0;-3.9718,4.2003,0;1.9803,-2.3018,0;-6.5091,-2.2711,0;-6.0761,-3.0211,0;-1.7326,-2.5149,0;.433,1.25,0;-2.0335,4.2332,0;

Duplicates CHEMBL5194921_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194921_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194921_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194921_p7_t0.sdf

Formula	C₂₃H₂₇N₈O₂S
MW	479.58
InChIKey	HZBQYKHWDIBULA-SRLQGAQQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	4.8996
PSA	151.5
MR	135.709
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.06749
PM7_Total_Energy_ev	-5439.19146
PM7_Electronic_Energy_ev	-51033.76595
PM7_Dipole_Debye	12.3569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.663
PM7_LUMO_Energy_ev	-3.656
PM7_COSMO_Area_square_ang	461.77
PM7_COSMO_Volue_cubic_ang	550.63
PM7_Electron_Affinity_ev	3.656
PM7_Ionization_Energy_ev	10.663
PM7_Energy_Gap_ev	7.007
PM7_Global_Hardness_ev	3.5035
PM7_Global_Softness_ev	0.2854288568574283
PM7_Chemical_Potential_ev	-7.1595
PM7_Electronigativity_ev	7.1595
PM7_Back_Donation_Energy_ev	-0.875875
PM7_Electrophilicity_ev	7.315319002426145
OPENEYE_Name	3-[[6-[(1-benzylpiperidin-1-ium-4-yl)amino]-9~{H}-purin-2-yl]amino]benzenesulfonamide
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)Nc3c4c(nc(n3)Nc5cccc(c5)S(=O)(=O)N)[nH]cn4
Canonical_SMILES	NS(=O)(=O)c1cccc(c1)Nc1nc(N[C@@H]2CC[N@@H+](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)/p+1/fC23H27N8O2S/h26-28,31H,24H2/q+1
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)/p+1
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:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-6.3346,6.1316,0;-5.4714,6.6366,0;-6.3345,5.1316,0;-3.4675,-.0135,0;-4.5994,6.1366,0;-5.4625,4.6315,0;-2.6029,-.5161,0;-4.338,-.5161,0;-3.4706,-2.0187,0;2.4178,-1.0115,0;-4.5906,5.1315,0;.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;-3.7231,4.634,0;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;-6.7683,6.3803,0;-5.4736,7.1366,0;-6.7672,4.8809,0;-3.4667,.4865,0;-4.1679,6.3891,0;-5.4625,4.1315,0;-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;-3.4743,5.0678,0;-3.9718,4.2003,0;1.9803,-2.3018,0;-6.5091,-2.2711,0;-6.0761,-3.0211,0;-1.7326,-2.5149,0;.433,1.25,0;-2.0335,4.2332,0;
Duplicates	CHEMBL5194921_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194921_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194921_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194921_p7_t0.sdf