CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00469 (486)

Formula C₁₃H₁₁N₃O₄S₂

MW 337.37

InChIKey LZNWYQJJBLGYLT-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 2.7342

PSA 136.22

MR 85.4015

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.05571

PM7_Total_Energy_ev -3836.98859

PM7_Electronic_Energy_ev -26555.83194

PM7_Dipole_Debye 3.9507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.954

PM7_LUMO_Energy_ev -1.757

PM7_COSMO_Area_square_ang 305.58

PM7_COSMO_Volue_cubic_ang 341.53

PM7_Electron_Affinity_ev 1.757

PM7_Ionization_Energy_ev 8.954

PM7_Energy_Gap_ev 7.197

PM7_Global_Hardness_ev 3.5985

PM7_Global_Softness_ev 0.2778935667639294

PM7_Chemical_Potential_ev -5.3555

PM7_Electronigativity_ev 5.3555

PM7_Back_Donation_Energy_ev -0.899625

PM7_Electrophilicity_ev 3.9851855286925106

OPENEYE_Name (2~{S})-4-hydroxy-2-methyl-1,1-dioxo-~{N}-(2-pyridyl)thieno[2,3-e]thiazine-3-carboxamide

SMILES c1ccnc(c1)NC(=O)C2=C(c3c(ccs3)S(=O)(=O)N2C)O

Canonical_SMILES O=C(C1=C(O)c2sccc2S(=O)(=O)N1C)Nc1ccccn1

InChI 1/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18)/f/h15H

InChI_3D 1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18)

AuxInfo 1/1/N:13,1,2,3,4,5,6,7,9,11,10,8,12,14,16,15,20,17,18,19,21,22/E:(19,20)/F:m/E:m/CRV:22.6/rA:33cCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHH/rB:d1;s1;;s2;d4;s4;d7;d3;s8;d10;s11;;d5s9;s11s13;s9s12;d12;;;s10;s6s8;s7s15d18d19;s1;s2;s3;s4;s5;s6;s13;s13;s13;s16;s20;/rC:-2.5902,-3.5089,0;-3.4599,-3.0152,0;-1.7249,-3.0076,0;2.6938,1.3168,0;-3.4642,-2.01,0;3.2858,.5022,0;1.736,1.0058,0;1.736,-.0013,0;-1.7292,-2.0024,0;.868,-.4979,0;;-.8653,-.5012,0;-1.5181,1.8764,0;-2.5989,-1.4985,0;0,1.0058,0;-.8639,-1.5012,0;-1.732,-.0024,0;.2237,2.2785,0;1.5123,2.2785,0;.8674,-1.4979,0;2.6938,-.3126,0;.868,1.5137,0;-2.588,-4.0089,0;-3.8914,-3.2677,0;-1.2911,-3.2564,0;2.8483,1.7923,0;-3.8991,-1.7631,0;3.7858,.5022,0;-1.7668,1.4426,0;-1.2693,2.3101,0;-1.9518,2.1251,0;-.4306,-1.7506,0;1.3003,-1.7481,0;

Duplicates DB00469

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00469.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00469.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00469.sdf

Formula	C₁₃H₁₁N₃O₄S₂
MW	337.37
InChIKey	LZNWYQJJBLGYLT-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	2.7342
PSA	136.22
MR	85.4015
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.05571
PM7_Total_Energy_ev	-3836.98859
PM7_Electronic_Energy_ev	-26555.83194
PM7_Dipole_Debye	3.9507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.954
PM7_LUMO_Energy_ev	-1.757
PM7_COSMO_Area_square_ang	305.58
PM7_COSMO_Volue_cubic_ang	341.53
PM7_Electron_Affinity_ev	1.757
PM7_Ionization_Energy_ev	8.954
PM7_Energy_Gap_ev	7.197
PM7_Global_Hardness_ev	3.5985
PM7_Global_Softness_ev	0.2778935667639294
PM7_Chemical_Potential_ev	-5.3555
PM7_Electronigativity_ev	5.3555
PM7_Back_Donation_Energy_ev	-0.899625
PM7_Electrophilicity_ev	3.9851855286925106
OPENEYE_Name	(2~{S})-4-hydroxy-2-methyl-1,1-dioxo-~{N}-(2-pyridyl)thieno[2,3-e]thiazine-3-carboxamide
SMILES	c1ccnc(c1)NC(=O)C2=C(c3c(ccs3)S(=O)(=O)N2C)O
Canonical_SMILES	O=C(C1=C(O)c2sccc2S(=O)(=O)N1C)Nc1ccccn1
InChI	1/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18)/f/h15H
InChI_3D	1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18)
AuxInfo	1/1/N:13,1,2,3,4,5,6,7,9,11,10,8,12,14,16,15,20,17,18,19,21,22/E:(19,20)/F:m/E:m/CRV:22.6/rA:33cCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHH/rB:d1;s1;;s2;d4;s4;d7;d3;s8;d10;s11;;d5s9;s11s13;s9s12;d12;;;s10;s6s8;s7s15d18d19;s1;s2;s3;s4;s5;s6;s13;s13;s13;s16;s20;/rC:-2.5902,-3.5089,0;-3.4599,-3.0152,0;-1.7249,-3.0076,0;2.6938,1.3168,0;-3.4642,-2.01,0;3.2858,.5022,0;1.736,1.0058,0;1.736,-.0013,0;-1.7292,-2.0024,0;.868,-.4979,0;;-.8653,-.5012,0;-1.5181,1.8764,0;-2.5989,-1.4985,0;0,1.0058,0;-.8639,-1.5012,0;-1.732,-.0024,0;.2237,2.2785,0;1.5123,2.2785,0;.8674,-1.4979,0;2.6938,-.3126,0;.868,1.5137,0;-2.588,-4.0089,0;-3.8914,-3.2677,0;-1.2911,-3.2564,0;2.8483,1.7923,0;-3.8991,-1.7631,0;3.7858,.5022,0;-1.7668,1.4426,0;-1.2693,2.3101,0;-1.9518,2.1251,0;-.4306,-1.7506,0;1.3003,-1.7481,0;
Duplicates	DB00469
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00469.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00469.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00469.sdf