CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03262_p7 (3544)

Formula C₁₇H₂₀N₃O₆S₃

MW 458.54

InChIKey PZLYYZPXSSNGJS-NBOWEXHGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 1

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 0.41

logP 4.0621

PSA 176.44

MR 116.236

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.96272

PM7_Total_Energy_ev -5210.66276

PM7_Electronic_Energy_ev -43670.63401

PM7_Dipole_Debye 16.48802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.593

PM7_LUMO_Energy_ev -4.421

PM7_COSMO_Area_square_ang 387.56

PM7_COSMO_Volue_cubic_ang 484.27

PM7_Electron_Affinity_ev 4.421

PM7_Ionization_Energy_ev 11.593

PM7_Energy_Gap_ev 7.172

PM7_Global_Hardness_ev 3.586

PM7_Global_Softness_ev 0.2788622420524261

PM7_Chemical_Potential_ev -8.007

PM7_Electronigativity_ev 8.007

PM7_Back_Donation_Energy_ev -0.8965

PM7_Electrophilicity_ev 8.9392148633575

OPENEYE_Name 2-(3-hydroxyphenyl)-3-(morpholin-4-ium-4-ylmethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide

SMILES c1cc(cc(c1)O)N2C(=Cc3cc(sc3S2(=O)=O)S(=O)(=O)N)C[NH+]4CCOCC4

Canonical_SMILES Oc1cccc(c1)N1C(=Cc2c(S1(=O)=O)sc(c2)S(=O)(=O)N)C[NH+]1CCOCC1

InChI 1/C17H19N3O6S3/c18-28(22,23)16-9-12-8-14(11-19-4-6-26-7-5-19)20(29(24,25)17(12)27-16)13-2-1-3-15(21)10-13/h1-3,8-10,21H,4-7,11H2,(H2,18,22,23)/p+1/fC17H20N3O6S3/h19H,18H2/q+1

InChI_3D 1S/C17H19N3O6S3/c18-28(22,23)16-9-12-8-14(11-19-4-6-26-7-5-19)20(29(24,25)17(12)27-16)13-2-1-3-15(21)10-13/h1-3,8-10,21H,4-7,11H2,(H2,18,22,23)/p+1

AuxInfo 1/1/N:1,2,3,13,14,15,16,11,4,5,17,6,7,12,8,10,9,20,19,18,26,23,24,21,22,25,27,29,28/E:(4,5)(6,7)(22,23)(24,25)/F:m/E:m/CRV:28.6,29.6/rA:49nCCCCCCCCCCCCCCCCCNN+NOOOOOOSSSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;s2d5;d3s5;d6;d4;s6;d11;;;s13;s14;s12;s7s12;s13s14s17;;;;;;s15s16;s8;s9s10;s9s18d21d22;s10s20d23d24;s1;s2;s3;s4;s5;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s26;s19;/rC:-3.2531,1.8688,0;-2.3834,1.3751,0;-3.2575,2.874,0;2.6938,-.3126,0;-1.5225,2.8816,0;1.736,-.0013,0;-1.5181,1.8764,0;-2.3922,3.3855,0;1.736,1.0058,0;3.2858,.5022,0;.868,-.4979,0;;-3.3649,-1.5496,0;-1.7343,-2.1423,0;-3.7083,-2.4943,0;-2.0777,-3.087,0;-.8653,-.5012,0;0,1.0058,0;-2.3796,-1.3783,0;4.2857,1.5023,0;.2237,2.2785,0;1.5123,2.2785,0;5.2858,.5023,0;4.2859,-.4977,0;-3.0664,-3.2678,0;-2.3965,4.3855,0;2.6938,1.3168,0;.868,1.5137,0;4.2858,.5023,0;-3.6846,1.6163,0;-2.3812,.8751,0;-3.6923,3.1208,0;2.8483,-.7881,0;-1.0898,3.1322,0;.8677,-.9979,0;-3.3642,-1.0496,0;-3.8573,-1.4625,0;-1.3009,-2.3917,0;-1.4138,-1.7585,0;-4.1409,-2.2436,0;-4.031,-2.8762,0;-2.0755,-3.587,0;-1.5851,-3.1726,0;-1.1159,-.0686,0;-.6147,-.9339,0;3.8527,1.7522,0;4.7187,1.7523,0;-2.8306,4.6336,0;-2.5504,-.9084,0;

Duplicates DB03262_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03262_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03262_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03262_p7.sdf

Formula	C₁₇H₂₀N₃O₆S₃
MW	458.54
InChIKey	PZLYYZPXSSNGJS-NBOWEXHGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	1
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	0.41
logP	4.0621
PSA	176.44
MR	116.236
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.96272
PM7_Total_Energy_ev	-5210.66276
PM7_Electronic_Energy_ev	-43670.63401
PM7_Dipole_Debye	16.48802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.593
PM7_LUMO_Energy_ev	-4.421
PM7_COSMO_Area_square_ang	387.56
PM7_COSMO_Volue_cubic_ang	484.27
PM7_Electron_Affinity_ev	4.421
PM7_Ionization_Energy_ev	11.593
PM7_Energy_Gap_ev	7.172
PM7_Global_Hardness_ev	3.586
PM7_Global_Softness_ev	0.2788622420524261
PM7_Chemical_Potential_ev	-8.007
PM7_Electronigativity_ev	8.007
PM7_Back_Donation_Energy_ev	-0.8965
PM7_Electrophilicity_ev	8.9392148633575
OPENEYE_Name	2-(3-hydroxyphenyl)-3-(morpholin-4-ium-4-ylmethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide
SMILES	c1cc(cc(c1)O)N2C(=Cc3cc(sc3S2(=O)=O)S(=O)(=O)N)C[NH+]4CCOCC4
Canonical_SMILES	Oc1cccc(c1)N1C(=Cc2c(S1(=O)=O)sc(c2)S(=O)(=O)N)C[NH+]1CCOCC1
InChI	1/C17H19N3O6S3/c18-28(22,23)16-9-12-8-14(11-19-4-6-26-7-5-19)20(29(24,25)17(12)27-16)13-2-1-3-15(21)10-13/h1-3,8-10,21H,4-7,11H2,(H2,18,22,23)/p+1/fC17H20N3O6S3/h19H,18H2/q+1
InChI_3D	1S/C17H19N3O6S3/c18-28(22,23)16-9-12-8-14(11-19-4-6-26-7-5-19)20(29(24,25)17(12)27-16)13-2-1-3-15(21)10-13/h1-3,8-10,21H,4-7,11H2,(H2,18,22,23)/p+1
AuxInfo	1/1/N:1,2,3,13,14,15,16,11,4,5,17,6,7,12,8,10,9,20,19,18,26,23,24,21,22,25,27,29,28/E:(4,5)(6,7)(22,23)(24,25)/F:m/E:m/CRV:28.6,29.6/rA:49nCCCCCCCCCCCCCCCCCNN+NOOOOOOSSSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;s2d5;d3s5;d6;d4;s6;d11;;;s13;s14;s12;s7s12;s13s14s17;;;;;;s15s16;s8;s9s10;s9s18d21d22;s10s20d23d24;s1;s2;s3;s4;s5;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s26;s19;/rC:-3.2531,1.8688,0;-2.3834,1.3751,0;-3.2575,2.874,0;2.6938,-.3126,0;-1.5225,2.8816,0;1.736,-.0013,0;-1.5181,1.8764,0;-2.3922,3.3855,0;1.736,1.0058,0;3.2858,.5022,0;.868,-.4979,0;;-3.3649,-1.5496,0;-1.7343,-2.1423,0;-3.7083,-2.4943,0;-2.0777,-3.087,0;-.8653,-.5012,0;0,1.0058,0;-2.3796,-1.3783,0;4.2857,1.5023,0;.2237,2.2785,0;1.5123,2.2785,0;5.2858,.5023,0;4.2859,-.4977,0;-3.0664,-3.2678,0;-2.3965,4.3855,0;2.6938,1.3168,0;.868,1.5137,0;4.2858,.5023,0;-3.6846,1.6163,0;-2.3812,.8751,0;-3.6923,3.1208,0;2.8483,-.7881,0;-1.0898,3.1322,0;.8677,-.9979,0;-3.3642,-1.0496,0;-3.8573,-1.4625,0;-1.3009,-2.3917,0;-1.4138,-1.7585,0;-4.1409,-2.2436,0;-4.031,-2.8762,0;-2.0755,-3.587,0;-1.5851,-3.1726,0;-1.1159,-.0686,0;-.6147,-.9339,0;3.8527,1.7522,0;4.7187,1.7523,0;-2.8306,4.6336,0;-2.5504,-.9084,0;
Duplicates	DB03262_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03262_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03262_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03262_p7.sdf