CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03262_p0 (3543)

Formula C₁₇H₁₉N₃O₆S₃

MW 457.53

InChIKey PZLYYZPXSSNGJS-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.41

logP 3.8479

PSA 175.24

MR 115.273

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.29693

PM7_Total_Energy_ev -5203.5169

PM7_Electronic_Energy_ev -42941.84208

PM7_Dipole_Debye 7.46442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.701

PM7_LUMO_Energy_ev -1.269

PM7_COSMO_Area_square_ang 387.6

PM7_COSMO_Volue_cubic_ang 480.58

PM7_Electron_Affinity_ev 1.269

PM7_Ionization_Energy_ev 8.701

PM7_Energy_Gap_ev 7.432

PM7_Global_Hardness_ev 3.716

PM7_Global_Softness_ev 0.2691065662002153

PM7_Chemical_Potential_ev -4.985

PM7_Electronigativity_ev 4.985

PM7_Back_Donation_Energy_ev -0.929

PM7_Electrophilicity_ev 3.3436793595263725

OPENEYE_Name 2-(3-hydroxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide

SMILES c1cc(cc(c1)O)N2C(=Cc3cc(sc3S2(=O)=O)S(=O)(=O)N)CN4CCOCC4

Canonical_SMILES Oc1cccc(c1)N1C(=Cc2c(S1(=O)=O)sc(c2)S(=O)(=O)N)CN1CCOCC1

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)/f/h18H2

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)

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:48nCCCCCCCCCCCCCCCCCNNNOOOOOOSSSHHHHHHHHHHHHHHHHHHH/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;/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;;-1.7263,-2.0024,0;-2.5959,-.5011,0;-2.5962,-2.5063,0;-3.4658,-1.0049,0;-.8653,-.5012,0;0,1.0058,0;-1.7306,-1.0024,0;4.2857,1.5023,0;.2237,2.2785,0;1.5123,2.2785,0;5.2858,.5023,0;4.2859,-.4977,0;-3.4703,-2.0101,0;-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;-1.2342,-1.914,0;-1.5542,-2.4719,0;-2.9175,-.1182,0;-2.2744,-.1183,0;-2.2735,-2.8882,0;-2.9155,-2.891,0;-3.9584,-1.0905,0;-3.6365,-.535,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.8527,1.7522,0;4.7187,1.7523,0;-2.8306,4.6336,0;

Duplicates DB03262_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03262_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03262_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03262_p0.sdf

Formula	C₁₇H₁₉N₃O₆S₃
MW	457.53
InChIKey	PZLYYZPXSSNGJS-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.41
logP	3.8479
PSA	175.24
MR	115.273
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.29693
PM7_Total_Energy_ev	-5203.5169
PM7_Electronic_Energy_ev	-42941.84208
PM7_Dipole_Debye	7.46442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.701
PM7_LUMO_Energy_ev	-1.269
PM7_COSMO_Area_square_ang	387.6
PM7_COSMO_Volue_cubic_ang	480.58
PM7_Electron_Affinity_ev	1.269
PM7_Ionization_Energy_ev	8.701
PM7_Energy_Gap_ev	7.432
PM7_Global_Hardness_ev	3.716
PM7_Global_Softness_ev	0.2691065662002153
PM7_Chemical_Potential_ev	-4.985
PM7_Electronigativity_ev	4.985
PM7_Back_Donation_Energy_ev	-0.929
PM7_Electrophilicity_ev	3.3436793595263725
OPENEYE_Name	2-(3-hydroxyphenyl)-3-(morpholinomethyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide
SMILES	c1cc(cc(c1)O)N2C(=Cc3cc(sc3S2(=O)=O)S(=O)(=O)N)CN4CCOCC4
Canonical_SMILES	Oc1cccc(c1)N1C(=Cc2c(S1(=O)=O)sc(c2)S(=O)(=O)N)CN1CCOCC1
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)/f/h18H2
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)
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:48nCCCCCCCCCCCCCCCCCNNNOOOOOOSSSHHHHHHHHHHHHHHHHHHH/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;/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;;-1.7263,-2.0024,0;-2.5959,-.5011,0;-2.5962,-2.5063,0;-3.4658,-1.0049,0;-.8653,-.5012,0;0,1.0058,0;-1.7306,-1.0024,0;4.2857,1.5023,0;.2237,2.2785,0;1.5123,2.2785,0;5.2858,.5023,0;4.2859,-.4977,0;-3.4703,-2.0101,0;-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;-1.2342,-1.914,0;-1.5542,-2.4719,0;-2.9175,-.1182,0;-2.2744,-.1183,0;-2.2735,-2.8882,0;-2.9155,-2.891,0;-3.9584,-1.0905,0;-3.6365,-.535,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.8527,1.7522,0;4.7187,1.7523,0;-2.8306,4.6336,0;
Duplicates	DB03262_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03262_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03262_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03262_p0.sdf