CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08248_t1 (7825)

Formula C₁₈H₂₂N₆O₃S

MW 402.47

InChIKey BKDUVKJYBJDZQW-GZCIVNNFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 4.5571

PSA 144.26

MR 105.442

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.77334

PM7_Total_Energy_ev -4686.5744

PM7_Electronic_Energy_ev -39034.67949

PM7_Dipole_Debye 4.18157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.688

PM7_LUMO_Energy_ev -0.809

PM7_COSMO_Area_square_ang 387.3

PM7_COSMO_Volue_cubic_ang 454.32

PM7_Electron_Affinity_ev 0.809

PM7_Ionization_Energy_ev 8.688

PM7_Energy_Gap_ev 7.879

PM7_Global_Hardness_ev 3.9395

PM7_Global_Softness_ev 0.2538393197106232

PM7_Chemical_Potential_ev -4.7485

PM7_Electronigativity_ev 4.7485

PM7_Back_Donation_Energy_ev -0.984875

PM7_Electrophilicity_ev 2.861816505901764

OPENEYE_Name 3-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]benzenesulfonamide

SMILES c1cc(cc(c1)S(=O)(=O)N)Nc2nc3c(c(n2)OCC4CCCCC4)[nH]cn3

Canonical_SMILES NS(=O)(=O)c1cccc(c1)Nc1nc(OCC2CCCCC2)c2c(n1)nc[nH]2

InChI 1/C18H22N6O3S/c19-28(25,26)14-8-4-7-13(9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,19,25,26)(H2,20,21,22,23,24)/f/h20,22H,19H2

InChI_3D 1S/C18H22N6O3S/c19-28(25,26)14-8-4-7-13(9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,19,25,26)(H2,20,21,22,23,24)

AuxInfo 1/1/N:12,13,14,1,15,16,2,3,4,18,5,17,7,8,6,9,10,11,23,19,22,24,20,21,25,26,27,28/E:(2,3)(5,6)(25,26)/F:m/E:m/CRV:28.6/rA:50nCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d6;s6;;;s12;s12;s13;s14;s15s16;s17;s5s6;s9d11;d10s11;d5s9;;s7s11;;;s10s18;s8s23d25d26;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s23;s23;s24;/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;-3.0654,4.2655,0;-2.0804,4.0928,0;-3.712,3.5026,0;-1.7385,3.1475,0;-3.37,2.5573,0;-2.3816,2.375,0;-.866,1.5,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-6.0761,-2.5211,0;-1.7333,-2.0149,0;-5.71,-1.1551,0;-4.7101,-2.8872,0;0,1,0;-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;-3.4977,4.5168,0;-2.894,4.7352,0;-2.0804,4.5928,0;-1.588,4.1791,0;-4.1457,3.2539,0;-4.0319,3.8869,0;-1.3055,3.3975,0;-1.4164,2.7651,0;-3.373,2.0573,0;-3.8628,2.4724,0;-2.5544,1.9058,0;-.616,1.933,0;-1.116,1.067,0;1.9803,.2786,0;-6.5091,-2.2711,0;-6.0761,-3.0211,0;-1.7326,-2.5149,0;

Duplicates DB08248_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08248_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08248_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08248_t1.sdf

Formula	C₁₈H₂₂N₆O₃S
MW	402.47
InChIKey	BKDUVKJYBJDZQW-GZCIVNNFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	4.5571
PSA	144.26
MR	105.442
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.77334
PM7_Total_Energy_ev	-4686.5744
PM7_Electronic_Energy_ev	-39034.67949
PM7_Dipole_Debye	4.18157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.688
PM7_LUMO_Energy_ev	-0.809
PM7_COSMO_Area_square_ang	387.3
PM7_COSMO_Volue_cubic_ang	454.32
PM7_Electron_Affinity_ev	0.809
PM7_Ionization_Energy_ev	8.688
PM7_Energy_Gap_ev	7.879
PM7_Global_Hardness_ev	3.9395
PM7_Global_Softness_ev	0.2538393197106232
PM7_Chemical_Potential_ev	-4.7485
PM7_Electronigativity_ev	4.7485
PM7_Back_Donation_Energy_ev	-0.984875
PM7_Electrophilicity_ev	2.861816505901764
OPENEYE_Name	3-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]benzenesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)N)Nc2nc3c(c(n2)OCC4CCCCC4)[nH]cn3
Canonical_SMILES	NS(=O)(=O)c1cccc(c1)Nc1nc(OCC2CCCCC2)c2c(n1)nc[nH]2
InChI	1/C18H22N6O3S/c19-28(25,26)14-8-4-7-13(9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,19,25,26)(H2,20,21,22,23,24)/f/h20,22H,19H2
InChI_3D	1S/C18H22N6O3S/c19-28(25,26)14-8-4-7-13(9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
AuxInfo	1/1/N:12,13,14,1,15,16,2,3,4,18,5,17,7,8,6,9,10,11,23,19,22,24,20,21,25,26,27,28/E:(2,3)(5,6)(25,26)/F:m/E:m/CRV:28.6/rA:50nCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d6;s6;;;s12;s12;s13;s14;s15s16;s17;s5s6;s9d11;d10s11;d5s9;;s7s11;;;s10s18;s8s23d25d26;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s23;s23;s24;/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;-3.0654,4.2655,0;-2.0804,4.0928,0;-3.712,3.5026,0;-1.7385,3.1475,0;-3.37,2.5573,0;-2.3816,2.375,0;-.866,1.5,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-6.0761,-2.5211,0;-1.7333,-2.0149,0;-5.71,-1.1551,0;-4.7101,-2.8872,0;0,1,0;-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;-3.4977,4.5168,0;-2.894,4.7352,0;-2.0804,4.5928,0;-1.588,4.1791,0;-4.1457,3.2539,0;-4.0319,3.8869,0;-1.3055,3.3975,0;-1.4164,2.7651,0;-3.373,2.0573,0;-3.8628,2.4724,0;-2.5544,1.9058,0;-.616,1.933,0;-1.116,1.067,0;1.9803,.2786,0;-6.5091,-2.2711,0;-6.0761,-3.0211,0;-1.7326,-2.5149,0;
Duplicates	DB08248_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08248_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08248_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08248_t1.sdf