CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191329_p0_t0 (2533639)

Formula C₁₉H₂₆N₈O₂S

MW 430.53

InChIKey ZDFUTBFQKVVVBP-BFPXFUKONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

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 1.34

logP 3.8936

PSA 150.3

MR 119.873

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.66766

PM7_Total_Energy_ev -4940.97744

PM7_Electronic_Energy_ev -44397.34949

PM7_Dipole_Debye 5.34338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.546

PM7_LUMO_Energy_ev -0.638

PM7_COSMO_Area_square_ang 412.13

PM7_COSMO_Volue_cubic_ang 498.07

PM7_Electron_Affinity_ev 0.638

PM7_Ionization_Energy_ev 8.546

PM7_Energy_Gap_ev 7.908

PM7_Global_Hardness_ev 3.954

PM7_Global_Softness_ev 0.25290844714213456

PM7_Chemical_Potential_ev -4.592

PM7_Electronigativity_ev 4.592

PM7_Back_Donation_Energy_ev -0.9885

PM7_Electrophilicity_ev 2.6664724329792615

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

SMILES c1cc(cc(c1)S(=O)(=O)N)Nc2nc3c(c(n2)NC4CCN(CC4)C(C)C)nc[nH]3

Canonical_SMILES CC(N1CCC(CC1)Nc1nc(Nc2cccc(c2)S(=O)(=O)N)nc2c1nc[nH]2)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)/f/h22-24H,20H2

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)

AuxInfo 1/1/N:17,18,1,2,3,12,13,14,15,4,5,19,16,7,8,6,9,10,11,25,20,23,27,26,21,22,24,28,29,30/E:(1,2)(6,7)(8,9)(28,29)/F:m/E:m/CRV:30.6/rA:56nCCCCCCCCCCCCCCCCCCCNNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d6;s6;;;;s12;s13;s12s13;;;s17s18;d5s6;s9d11;d10s11;s5s9;s14s15s19;;s7s11;s10s16;;;s8s25d28d29;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s23;s25;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;-2.501,2.0448,0;-.8713,2.6398,0;-2.8458,2.9891,0;-1.216,3.5841,0;-1.5155,1.875,0;-3.148,6.3467,0;-1.8657,5.7503,0;-2.8051,5.4074,0;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;-3.4667,.4865,0;-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;-3.6177,6.1753,0;-2.6783,6.5182,0;-3.3195,6.8164,0;-2.0372,6.22,0;-1.6943,5.2806,0;-1.3961,5.9218,0;-3.2748,5.2359,0;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 CHEMBL5191329_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191329_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191329_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191329_p0_t0.sdf

Formula	C₁₉H₂₆N₈O₂S
MW	430.53
InChIKey	ZDFUTBFQKVVVBP-BFPXFUKONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
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	1.34
logP	3.8936
PSA	150.3
MR	119.873
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.66766
PM7_Total_Energy_ev	-4940.97744
PM7_Electronic_Energy_ev	-44397.34949
PM7_Dipole_Debye	5.34338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.546
PM7_LUMO_Energy_ev	-0.638
PM7_COSMO_Area_square_ang	412.13
PM7_COSMO_Volue_cubic_ang	498.07
PM7_Electron_Affinity_ev	0.638
PM7_Ionization_Energy_ev	8.546
PM7_Energy_Gap_ev	7.908
PM7_Global_Hardness_ev	3.954
PM7_Global_Softness_ev	0.25290844714213456
PM7_Chemical_Potential_ev	-4.592
PM7_Electronigativity_ev	4.592
PM7_Back_Donation_Energy_ev	-0.9885
PM7_Electrophilicity_ev	2.6664724329792615
OPENEYE_Name	3-[[6-[(1-isopropyl-4-piperidyl)amino]-9~{H}-purin-2-yl]amino]benzenesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)N)Nc2nc3c(c(n2)NC4CCN(CC4)C(C)C)nc[nH]3
Canonical_SMILES	CC(N1CCC(CC1)Nc1nc(Nc2cccc(c2)S(=O)(=O)N)nc2c1nc[nH]2)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)/f/h22-24H,20H2
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)
AuxInfo	1/1/N:17,18,1,2,3,12,13,14,15,4,5,19,16,7,8,6,9,10,11,25,20,23,27,26,21,22,24,28,29,30/E:(1,2)(6,7)(8,9)(28,29)/F:m/E:m/CRV:30.6/rA:56nCCCCCCCCCCCCCCCCCCCNNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d6;s6;;;;s12;s13;s12s13;;;s17s18;d5s6;s9d11;d10s11;s5s9;s14s15s19;;s7s11;s10s16;;;s8s25d28d29;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s23;s25;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;-2.501,2.0448,0;-.8713,2.6398,0;-2.8458,2.9891,0;-1.216,3.5841,0;-1.5155,1.875,0;-3.148,6.3467,0;-1.8657,5.7503,0;-2.8051,5.4074,0;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;-3.4667,.4865,0;-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;-3.6177,6.1753,0;-2.6783,6.5182,0;-3.3195,6.8164,0;-2.0372,6.22,0;-1.6943,5.2806,0;-1.3961,5.9218,0;-3.2748,5.2359,0;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	CHEMBL5191329_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191329_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191329_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191329_p0_t0.sdf