CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06725 (6052)

Formula C₁₃H₁₀ClN₃O₄S₂

MW 371.81

InChIKey WLHQHAUOOXYABV-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 23

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 2.3

logP 3.3876

PSA 136.22

MR 90.4115

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.05415

PM7_Total_Energy_ev -4090.26585

PM7_Electronic_Energy_ev -28423.80916

PM7_Dipole_Debye 3.77402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev -1.984

PM7_COSMO_Area_square_ang 325.43

PM7_COSMO_Volue_cubic_ang 364.65

PM7_Electron_Affinity_ev 1.984

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 7.094

PM7_Global_Hardness_ev 3.547

PM7_Global_Softness_ev 0.28192839018889204

PM7_Chemical_Potential_ev -5.531

PM7_Electronigativity_ev 5.531

PM7_Back_Donation_Energy_ev -0.88675

PM7_Electrophilicity_ev 4.312371158725684

OPENEYE_Name (2~{S})-6-chloro-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(cc(s3)Cl)S(=O)(=O)N2C)O

Canonical_SMILES Clc1sc2c(c1)S(=O)(=O)N(C(=C2O)C(=O)Nc1ccccn1)C

InChI 1/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,18H,1H3,(H,15,16,19)/f/h16H

InChI_3D 1S/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,18H,1H3,(H,15,16,19)

AuxInfo 1/1/N:13,1,2,3,5,4,6,9,8,11,10,7,12,23,14,16,15,20,17,18,19,21,22/E:(20,21)/F:m/E:m/CRV:23.6/rA:33cCCCCCCCCCCCCCNNNOOOOSSClHHHHHHHHHH/rB:d1;s1;;s2;s4;d6;d3;d4;s7;d10;s11;;d5s8;s11s13;s8s12;d12;;;s10;s7s9;s6s15d18d19;s9;s1;s2;s3;s4;s5;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;1.736,1.0058,0;1.736,-.0013,0;-1.7292,-2.0024,0;3.2858,.5022,0;.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;4.2858,.5023,0;-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;-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 DB06725

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06725.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06725.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06725.sdf

Formula	C₁₃H₁₀ClN₃O₄S₂
MW	371.81
InChIKey	WLHQHAUOOXYABV-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	23
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	2.3
logP	3.3876
PSA	136.22
MR	90.4115
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.05415
PM7_Total_Energy_ev	-4090.26585
PM7_Electronic_Energy_ev	-28423.80916
PM7_Dipole_Debye	3.77402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	-1.984
PM7_COSMO_Area_square_ang	325.43
PM7_COSMO_Volue_cubic_ang	364.65
PM7_Electron_Affinity_ev	1.984
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	7.094
PM7_Global_Hardness_ev	3.547
PM7_Global_Softness_ev	0.28192839018889204
PM7_Chemical_Potential_ev	-5.531
PM7_Electronigativity_ev	5.531
PM7_Back_Donation_Energy_ev	-0.88675
PM7_Electrophilicity_ev	4.312371158725684
OPENEYE_Name	(2~{S})-6-chloro-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(cc(s3)Cl)S(=O)(=O)N2C)O
Canonical_SMILES	Clc1sc2c(c1)S(=O)(=O)N(C(=C2O)C(=O)Nc1ccccn1)C
InChI	1/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,18H,1H3,(H,15,16,19)/f/h16H
InChI_3D	1S/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,18H,1H3,(H,15,16,19)
AuxInfo	1/1/N:13,1,2,3,5,4,6,9,8,11,10,7,12,23,14,16,15,20,17,18,19,21,22/E:(20,21)/F:m/E:m/CRV:23.6/rA:33cCCCCCCCCCCCCCNNNOOOOSSClHHHHHHHHHH/rB:d1;s1;;s2;s4;d6;d3;d4;s7;d10;s11;;d5s8;s11s13;s8s12;d12;;;s10;s7s9;s6s15d18d19;s9;s1;s2;s3;s4;s5;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;1.736,1.0058,0;1.736,-.0013,0;-1.7292,-2.0024,0;3.2858,.5022,0;.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;4.2858,.5023,0;-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;-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	DB06725
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06725.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06725.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06725.sdf