CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07126_t0 (6498)

Formula C₁₈H₂₂N₆O₃S

MW 402.47

InChIKey OWXORKPNCHJYOF-JFRKDZMVNA-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 -28.23157

PM7_Total_Energy_ev -4686.87445

PM7_Electronic_Energy_ev -37577.56485

PM7_Dipole_Debye 4.56942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.935

PM7_LUMO_Energy_ev -0.989

PM7_COSMO_Area_square_ang 399.59

PM7_COSMO_Volue_cubic_ang 453.43

PM7_Electron_Affinity_ev 0.989

PM7_Ionization_Energy_ev 8.935

PM7_Energy_Gap_ev 7.946

PM7_Global_Hardness_ev 3.973

PM7_Global_Softness_ev 0.2516989680342311

PM7_Chemical_Potential_ev -4.962

PM7_Electronigativity_ev 4.962

PM7_Back_Donation_Energy_ev -0.99325

PM7_Electrophilicity_ev 3.098596023156305

OPENEYE_Name 4-[[6-(cyclohexylmethoxy)-9~{H}-purin-2-yl]amino]benzenesulfonamide

SMILES c1cc(ccc1Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3)S(=O)(=O)N

Canonical_SMILES NS(=O)(=O)c1ccc(cc1)Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2

InChI 1/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)/f/h21-22H,19H2

InChI_3D 1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)

AuxInfo 1/1/N:12,13,14,15,16,1,2,3,4,18,5,17,7,8,6,9,10,11,23,19,22,24,20,21,25,26,27,28/E:(2,3)(4,5)(6,7)(8,9)(25,26)/F:m/E:m/CRV:28.6/rA:50nCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s12;s12;s13;s14;s15s16;s17;d5s6;s9d11;d10s11;s5s9;;s7s11;;;s10s18;s8s23d25d26;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s22;s23;s23;s24;/rC:-3.4639,-2.0199,0;-2.5985,-.5161,0;-4.3352,-1.5185,0;-3.4698,-.0147,0;2.4178,-1.0115,0;.868,-.5079,0;-2.6,-1.5161,0;-4.3425,-.5134,0;.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;-6.076,.4842,0;-1.7333,-2.0149,0;-4.7105,.8521,0;-5.708,-.8813,0;0,1,0;-5.2092,-.0146,0;-3.4625,-2.5199,0;-2.1655,-.2661,0;-4.7671,-1.7704,0;-3.469,.4853,0;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,-2.3018,0;-6.0767,.9842,0;-6.5086,.2336,0;-1.7326,-2.5149,0;

Duplicates DB07126_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07126_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07126_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07126_t0.sdf

Formula	C₁₈H₂₂N₆O₃S
MW	402.47
InChIKey	OWXORKPNCHJYOF-JFRKDZMVNA-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	-28.23157
PM7_Total_Energy_ev	-4686.87445
PM7_Electronic_Energy_ev	-37577.56485
PM7_Dipole_Debye	4.56942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.935
PM7_LUMO_Energy_ev	-0.989
PM7_COSMO_Area_square_ang	399.59
PM7_COSMO_Volue_cubic_ang	453.43
PM7_Electron_Affinity_ev	0.989
PM7_Ionization_Energy_ev	8.935
PM7_Energy_Gap_ev	7.946
PM7_Global_Hardness_ev	3.973
PM7_Global_Softness_ev	0.2516989680342311
PM7_Chemical_Potential_ev	-4.962
PM7_Electronigativity_ev	4.962
PM7_Back_Donation_Energy_ev	-0.99325
PM7_Electrophilicity_ev	3.098596023156305
OPENEYE_Name	4-[[6-(cyclohexylmethoxy)-9~{H}-purin-2-yl]amino]benzenesulfonamide
SMILES	c1cc(ccc1Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3)S(=O)(=O)N
Canonical_SMILES	NS(=O)(=O)c1ccc(cc1)Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2
InChI	1/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)/f/h21-22H,19H2
InChI_3D	1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
AuxInfo	1/1/N:12,13,14,15,16,1,2,3,4,18,5,17,7,8,6,9,10,11,23,19,22,24,20,21,25,26,27,28/E:(2,3)(4,5)(6,7)(8,9)(25,26)/F:m/E:m/CRV:28.6/rA:50nCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s12;s12;s13;s14;s15s16;s17;d5s6;s9d11;d10s11;s5s9;;s7s11;;;s10s18;s8s23d25d26;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s22;s23;s23;s24;/rC:-3.4639,-2.0199,0;-2.5985,-.5161,0;-4.3352,-1.5185,0;-3.4698,-.0147,0;2.4178,-1.0115,0;.868,-.5079,0;-2.6,-1.5161,0;-4.3425,-.5134,0;.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;-6.076,.4842,0;-1.7333,-2.0149,0;-4.7105,.8521,0;-5.708,-.8813,0;0,1,0;-5.2092,-.0146,0;-3.4625,-2.5199,0;-2.1655,-.2661,0;-4.7671,-1.7704,0;-3.469,.4853,0;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,-2.3018,0;-6.0767,.9842,0;-6.5086,.2336,0;-1.7326,-2.5149,0;
Duplicates	DB07126_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07126_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07126_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07126_t0.sdf