CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191329_p0_t1 (2533640)

Formula C₁₉H₂₇N₈O₂S

MW 431.54

InChIKey ZDFUTBFQKVVVBP-ACISMYNBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

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 1.34

logP 4.1078

PSA 151.5

MR 120.836

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.42441

PM7_Total_Energy_ev -4947.94723

PM7_Electronic_Energy_ev -45153.32365

PM7_Dipole_Debye 19.45813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.693

PM7_LUMO_Energy_ev -3.383

PM7_COSMO_Area_square_ang 413.43

PM7_COSMO_Volue_cubic_ang 496.62

PM7_Electron_Affinity_ev 3.383

PM7_Ionization_Energy_ev 10.693

PM7_Energy_Gap_ev 7.31

PM7_Global_Hardness_ev 3.655

PM7_Global_Softness_ev 0.27359781121751026

PM7_Chemical_Potential_ev -7.038

PM7_Electronigativity_ev 7.038

PM7_Back_Donation_Energy_ev -0.91375

PM7_Electrophilicity_ev 6.776120930232558

OPENEYE_Name 3-[[6-[(1-isopropylpiperidin-1-ium-4-yl)amino]-7~{H}-purin-2-yl]amino]benzenesulfonamide

SMILES c1cc(cc(c1)S(=O)(=O)N)Nc2nc3c(c(n2)NC4CC[NH+](CC4)C(C)C)[nH]cn3

Canonical_SMILES CC([N@@H+]1CC[C@@H](CC1)Nc1nc(Nc2cccc(c2)S(=O)(=O)N)nc2c1[nH]cn2)C

InChI 1/C19H26N8O2S/c1-12(2)27-8-6-13(7-9-27)23-18-16-17(22-11-21-16)25-19(26-18)24-14-4-3-5-15(10-14)30(20,28)29/h3-5,10-13H,6-9H2,1-2H3,(H2,20,28,29)(H3,21,22,23,24,25,26)/p+1/fC19H27N8O2S/h21,23-24,27H,20H2/q+1

InChI_3D 1S/C19H26N8O2S/c1-12(2)27-8-6-13(7-9-27)23-18-16-17(22-11-21-16)25-19(26-18)24-14-4-3-5-15(10-14)30(20,28)29/h3-5,10-13H,6-9H2,1-2H3,(H2,20,28,29)(H3,21,22,23,24,25,26)/p+1

AuxInfo 1/1/N:17,18,1,2,3,12,13,14,15,4,5,19,16,7,8,6,9,10,11,24,23,20,26,25,21,22,27,28,29,30/E:(1,2)(6,7)(8,9)(28,29)/F:m/E:m/CRV:30.6/rA:57nCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d6;s6;;;;s12;s13;s12s13;;;s17s18;d5s9;s9d11;d10s11;s5s6;;s7s11;s10s16;s14s15s19;;;s8s24d28d29;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s23;s24;s24;s25;s26;s27;/rC:-3.4675,-.0135,0;-2.6029,-.5161,0;-4.338,-.5161,0;-3.4706,-2.0187,0;2.4178,-1.0115,0;.868,-.5079,0;-2.6,-1.5161,0;-4.344,-1.5212,0;.868,-1.515,0;;-.868,-1.5137,0;1.8515,2.4198,0;.2217,3.0148,0;2.1962,3.3641,0;.5664,3.9591,0;.866,2.25,0;3.941,5.5065,0;2.5761,5.8765,0;3.0736,5.009,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-6.0761,-2.5211,0;-1.7333,-2.0149,0;0,1.75,0;1.5555,4.1385,0;-5.71,-1.1551,0;-4.7101,-2.8872,0;-5.2101,-2.0212,0;-3.4667,.4865,0;-2.1699,-.2661,0;-4.7703,-.2648,0;-3.4692,-2.5187,0;2.9178,-1.0115,0;1.8501,1.9198,0;2.3438,2.3321,0;-.2113,3.2648,0;-.0993,2.6315,0;2.6285,3.1128,0;2.5195,3.7455,0;.565,4.4591,0;.074,4.0454,0;1.0361,1.7798,0;4.1898,5.0728,0;3.6923,5.9402,0;4.3748,5.7552,0;3.0098,6.1253,0;2.1424,5.6278,0;2.3274,6.3103,0;3.3223,4.5753,0;1.9803,.2786,0;-6.5091,-2.2711,0;-6.0761,-3.0211,0;-1.7326,-2.5149,0;-.433,2,0;1.384,4.6082,0;

Duplicates CHEMBL5191329_p0_t1;CHEMBL5191329_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191329_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191329_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191329_p0_t1.sdf

Formula	C₁₉H₂₇N₈O₂S
MW	431.54
InChIKey	ZDFUTBFQKVVVBP-ACISMYNBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
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	1.34
logP	4.1078
PSA	151.5
MR	120.836
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.42441
PM7_Total_Energy_ev	-4947.94723
PM7_Electronic_Energy_ev	-45153.32365
PM7_Dipole_Debye	19.45813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.693
PM7_LUMO_Energy_ev	-3.383
PM7_COSMO_Area_square_ang	413.43
PM7_COSMO_Volue_cubic_ang	496.62
PM7_Electron_Affinity_ev	3.383
PM7_Ionization_Energy_ev	10.693
PM7_Energy_Gap_ev	7.31
PM7_Global_Hardness_ev	3.655
PM7_Global_Softness_ev	0.27359781121751026
PM7_Chemical_Potential_ev	-7.038
PM7_Electronigativity_ev	7.038
PM7_Back_Donation_Energy_ev	-0.91375
PM7_Electrophilicity_ev	6.776120930232558
OPENEYE_Name	3-[[6-[(1-isopropylpiperidin-1-ium-4-yl)amino]-7~{H}-purin-2-yl]amino]benzenesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)N)Nc2nc3c(c(n2)NC4CC[NH+](CC4)C(C)C)[nH]cn3
Canonical_SMILES	CC([N@@H+]1CC[C@@H](CC1)Nc1nc(Nc2cccc(c2)S(=O)(=O)N)nc2c1[nH]cn2)C
InChI	1/C19H26N8O2S/c1-12(2)27-8-6-13(7-9-27)23-18-16-17(22-11-21-16)25-19(26-18)24-14-4-3-5-15(10-14)30(20,28)29/h3-5,10-13H,6-9H2,1-2H3,(H2,20,28,29)(H3,21,22,23,24,25,26)/p+1/fC19H27N8O2S/h21,23-24,27H,20H2/q+1
InChI_3D	1S/C19H26N8O2S/c1-12(2)27-8-6-13(7-9-27)23-18-16-17(22-11-21-16)25-19(26-18)24-14-4-3-5-15(10-14)30(20,28)29/h3-5,10-13H,6-9H2,1-2H3,(H2,20,28,29)(H3,21,22,23,24,25,26)/p+1
AuxInfo	1/1/N:17,18,1,2,3,12,13,14,15,4,5,19,16,7,8,6,9,10,11,24,23,20,26,25,21,22,27,28,29,30/E:(1,2)(6,7)(8,9)(28,29)/F:m/E:m/CRV:30.6/rA:57nCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d6;s6;;;;s12;s13;s12s13;;;s17s18;d5s9;s9d11;d10s11;s5s6;;s7s11;s10s16;s14s15s19;;;s8s24d28d29;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s23;s24;s24;s25;s26;s27;/rC:-3.4675,-.0135,0;-2.6029,-.5161,0;-4.338,-.5161,0;-3.4706,-2.0187,0;2.4178,-1.0115,0;.868,-.5079,0;-2.6,-1.5161,0;-4.344,-1.5212,0;.868,-1.515,0;;-.868,-1.5137,0;1.8515,2.4198,0;.2217,3.0148,0;2.1962,3.3641,0;.5664,3.9591,0;.866,2.25,0;3.941,5.5065,0;2.5761,5.8765,0;3.0736,5.009,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-6.0761,-2.5211,0;-1.7333,-2.0149,0;0,1.75,0;1.5555,4.1385,0;-5.71,-1.1551,0;-4.7101,-2.8872,0;-5.2101,-2.0212,0;-3.4667,.4865,0;-2.1699,-.2661,0;-4.7703,-.2648,0;-3.4692,-2.5187,0;2.9178,-1.0115,0;1.8501,1.9198,0;2.3438,2.3321,0;-.2113,3.2648,0;-.0993,2.6315,0;2.6285,3.1128,0;2.5195,3.7455,0;.565,4.4591,0;.074,4.0454,0;1.0361,1.7798,0;4.1898,5.0728,0;3.6923,5.9402,0;4.3748,5.7552,0;3.0098,6.1253,0;2.1424,5.6278,0;2.3274,6.3103,0;3.3223,4.5753,0;1.9803,.2786,0;-6.5091,-2.2711,0;-6.0761,-3.0211,0;-1.7326,-2.5149,0;-.433,2,0;1.384,4.6082,0;
Duplicates	CHEMBL5191329_p0_t1;CHEMBL5191329_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191329_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191329_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191329_p0_t1.sdf