CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04371 (4684)

Formula C₁₃H₁₂N₂O₅S₃

MW 372.43

InChIKey FBBLOSCXOZYUSS-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 4.5106

PSA 151.77

MR 89.9254

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.74766

PM7_Total_Energy_ev -4136.41654

PM7_Electronic_Energy_ev -28212.28714

PM7_Dipole_Debye 7.02983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev -1.275

PM7_COSMO_Area_square_ang 333.78

PM7_COSMO_Volue_cubic_ang 373.59

PM7_Electron_Affinity_ev 1.275

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 7.456

PM7_Global_Hardness_ev 3.728

PM7_Global_Softness_ev 0.26824034334763946

PM7_Chemical_Potential_ev -5.003

PM7_Electronigativity_ev 5.003

PM7_Back_Donation_Energy_ev -0.932

PM7_Electrophilicity_ev 3.3570291040772533

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

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

Canonical_SMILES COc1cccc(c1)N1C=Cc2c(S1(=O)=O)sc(c2)S(=O)(=O)N

InChI 1/C13H12N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-8H,1H3,(H2,14,16,17)/f/h14H2

InChI_3D 1S/C13H12N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-8H,1H3,(H2,14,16,17)

AuxInfo 1/1/N:13,1,2,3,11,12,4,5,6,7,8,10,9,15,14,18,19,16,17,20,21,23,22/E:(16,17)(18,19)/F:m/E:m/CRV:22.6,23.6/rA:35nCCCCCCCCCCCCCNNOOOOOSSSHHHHHHHHHHHH/rB:d1;s1;;;s4;s2d5;d3s5;d6;d4;s6;d11;;s7s12;;;;;;s8s13;s9s10;s9s14d16d17;s10s15d18d19;s1;s2;s3;s4;s5;s11;s12;s13;s13;s13;s15;s15;/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;;-3.2647,4.8817,0;0,1.0058,0;4.2857,1.5023,0;.2237,2.2785,0;1.5123,2.2785,0;5.2858,.5023,0;4.2859,-.4977,0;-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;-.4327,-.2506,0;-3.5128,4.4476,0;-3.6988,5.1298,0;-3.0166,5.3158,0;3.8527,1.7522,0;4.7187,1.7523,0;

Duplicates DB04371

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04371.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04371.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04371.sdf

Formula	C₁₃H₁₂N₂O₅S₃
MW	372.43
InChIKey	FBBLOSCXOZYUSS-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	4.5106
PSA	151.77
MR	89.9254
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.74766
PM7_Total_Energy_ev	-4136.41654
PM7_Electronic_Energy_ev	-28212.28714
PM7_Dipole_Debye	7.02983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	-1.275
PM7_COSMO_Area_square_ang	333.78
PM7_COSMO_Volue_cubic_ang	373.59
PM7_Electron_Affinity_ev	1.275
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	7.456
PM7_Global_Hardness_ev	3.728
PM7_Global_Softness_ev	0.26824034334763946
PM7_Chemical_Potential_ev	-5.003
PM7_Electronigativity_ev	5.003
PM7_Back_Donation_Energy_ev	-0.932
PM7_Electrophilicity_ev	3.3570291040772533
OPENEYE_Name	2-(3-methoxyphenyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide
SMILES	c1cc(cc(c1)OC)N2C=Cc3cc(sc3S2(=O)=O)S(=O)(=O)N
Canonical_SMILES	COc1cccc(c1)N1C=Cc2c(S1(=O)=O)sc(c2)S(=O)(=O)N
InChI	1/C13H12N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-8H,1H3,(H2,14,16,17)/f/h14H2
InChI_3D	1S/C13H12N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-8H,1H3,(H2,14,16,17)
AuxInfo	1/1/N:13,1,2,3,11,12,4,5,6,7,8,10,9,15,14,18,19,16,17,20,21,23,22/E:(16,17)(18,19)/F:m/E:m/CRV:22.6,23.6/rA:35nCCCCCCCCCCCCCNNOOOOOSSSHHHHHHHHHHHH/rB:d1;s1;;;s4;s2d5;d3s5;d6;d4;s6;d11;;s7s12;;;;;;s8s13;s9s10;s9s14d16d17;s10s15d18d19;s1;s2;s3;s4;s5;s11;s12;s13;s13;s13;s15;s15;/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;;-3.2647,4.8817,0;0,1.0058,0;4.2857,1.5023,0;.2237,2.2785,0;1.5123,2.2785,0;5.2858,.5023,0;4.2859,-.4977,0;-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;-.4327,-.2506,0;-3.5128,4.4476,0;-3.6988,5.1298,0;-3.0166,5.3158,0;3.8527,1.7522,0;4.7187,1.7523,0;
Duplicates	DB04371
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04371.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04371.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04371.sdf