CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01964 (2206)

Formula C₁₃H₁₄N₂O₆S₃

MW 390.44

InChIKey ZWTSOJQGEWPWGO-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 3.5733

PSA 172

MR 90.7692

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.83922

PM7_Total_Energy_ev -4459.0096

PM7_Electronic_Energy_ev -31657.52384

PM7_Dipole_Debye 5.24007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.126

PM7_LUMO_Energy_ev -1.417

PM7_COSMO_Area_square_ang 343.36

PM7_COSMO_Volue_cubic_ang 392.72

PM7_Electron_Affinity_ev 1.417

PM7_Ionization_Energy_ev 9.126

PM7_Energy_Gap_ev 7.709

PM7_Global_Hardness_ev 3.8545

PM7_Global_Softness_ev 0.2594370216629913

PM7_Chemical_Potential_ev -5.2715

PM7_Electronigativity_ev 5.2715

PM7_Back_Donation_Energy_ev -0.963625

PM7_Electrophilicity_ev 3.604710370994941

OPENEYE_Name (2~{R},4~{R})-4-hydroxy-2-(4-methoxyphenyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide

SMILES c1cc(ccc1N2CC(c3cc(sc3S2(=O)=O)S(=O)(=O)N)O)OC

Canonical_SMILES COc1ccc(cc1)N1C[C@H](O)c2c(S1(=O)=O)sc(c2)S(=O)(=O)N

InChI 1/C13H14N2O6S3/c1-21-9-4-2-8(3-5-9)15-7-11(16)10-6-12(23(14,17)18)22-13(10)24(15,19)20/h2-6,11,16H,7H2,1H3,(H2,14,17,18)/f/h14H2

InChI_3D 1S/C13H14N2O6S3/c1-21-9-4-2-8(3-5-9)15-7-11(16)10-6-12(23(14,17)18)22-13(10)24(15,19)20/h2-6,11,16H,7H2,1H3,(H2,14,17,18)/t11-/m0/s1

AuxInfo 1/1/N:13,1,2,3,4,5,11,7,8,6,12,10,9,15,14,20,18,19,16,17,21,22,24,23/E:(2,3)(4,5)(17,18)(19,20)/F:m/E:m/CRV:23.6,24.6/rA:38cCCCCCCCCCCCCCNNOOOOOOSSSHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d6;d5;;s6s11;;s7s11;;;;;;s12;s8s13;s9s10;s9s14d16d17;s10s15d18d19;s1;s2;s3;s4;s5;s11;s11;s12;s13;s13;s13;s15;s15;s20;/rC:-1.51,-2.8829,0;-2.3796,-1.3816,0;-2.3798,-3.3868,0;-3.2494,-1.8854,0;2.6938,.311,0;1.736,0,0;-1.5143,-1.8829,0;-3.254,-2.8906,0;1.736,-1.0071,0;3.2858,-.5036,0;;.868,.5079,0;-4.1179,-4.3918,0;0,-1.0058,0;4.2857,.4965,0;1.5095,-2.2708,0;.2256,-2.2701,0;5.2858,-.5035,0;4.2859,-1.5035,0;-.2595,1.8463,0;-4.1193,-3.3918,0;2.6938,-1.3184,0;.868,-1.5037,0;4.2858,-.5035,0;-1.0763,-3.1317,0;-2.3796,-.8816,0;-2.3777,-3.8868,0;-3.6821,-1.6348,0;2.8483,.7865,0;-.4922,-.0878,0;-.1728,.4692,0;1.1901,.8903,0;-3.6179,-4.3911,0;-4.6179,-4.3925,0;-4.1172,-4.8918,0;3.8527,.7464,0;4.7187,.7465,0;-.0894,2.3165,0;

Duplicates DB01964

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01964.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01964.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01964.sdf

Formula	C₁₃H₁₄N₂O₆S₃
MW	390.44
InChIKey	ZWTSOJQGEWPWGO-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	3.5733
PSA	172
MR	90.7692
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.83922
PM7_Total_Energy_ev	-4459.0096
PM7_Electronic_Energy_ev	-31657.52384
PM7_Dipole_Debye	5.24007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.126
PM7_LUMO_Energy_ev	-1.417
PM7_COSMO_Area_square_ang	343.36
PM7_COSMO_Volue_cubic_ang	392.72
PM7_Electron_Affinity_ev	1.417
PM7_Ionization_Energy_ev	9.126
PM7_Energy_Gap_ev	7.709
PM7_Global_Hardness_ev	3.8545
PM7_Global_Softness_ev	0.2594370216629913
PM7_Chemical_Potential_ev	-5.2715
PM7_Electronigativity_ev	5.2715
PM7_Back_Donation_Energy_ev	-0.963625
PM7_Electrophilicity_ev	3.604710370994941
OPENEYE_Name	(2~{R},4~{R})-4-hydroxy-2-(4-methoxyphenyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
SMILES	c1cc(ccc1N2CC(c3cc(sc3S2(=O)=O)S(=O)(=O)N)O)OC
Canonical_SMILES	COc1ccc(cc1)N1C[C@H](O)c2c(S1(=O)=O)sc(c2)S(=O)(=O)N
InChI	1/C13H14N2O6S3/c1-21-9-4-2-8(3-5-9)15-7-11(16)10-6-12(23(14,17)18)22-13(10)24(15,19)20/h2-6,11,16H,7H2,1H3,(H2,14,17,18)/f/h14H2
InChI_3D	1S/C13H14N2O6S3/c1-21-9-4-2-8(3-5-9)15-7-11(16)10-6-12(23(14,17)18)22-13(10)24(15,19)20/h2-6,11,16H,7H2,1H3,(H2,14,17,18)/t11-/m0/s1
AuxInfo	1/1/N:13,1,2,3,4,5,11,7,8,6,12,10,9,15,14,20,18,19,16,17,21,22,24,23/E:(2,3)(4,5)(17,18)(19,20)/F:m/E:m/CRV:23.6,24.6/rA:38cCCCCCCCCCCCCCNNOOOOOOSSSHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d6;d5;;s6s11;;s7s11;;;;;;s12;s8s13;s9s10;s9s14d16d17;s10s15d18d19;s1;s2;s3;s4;s5;s11;s11;s12;s13;s13;s13;s15;s15;s20;/rC:-1.51,-2.8829,0;-2.3796,-1.3816,0;-2.3798,-3.3868,0;-3.2494,-1.8854,0;2.6938,.311,0;1.736,0,0;-1.5143,-1.8829,0;-3.254,-2.8906,0;1.736,-1.0071,0;3.2858,-.5036,0;;.868,.5079,0;-4.1179,-4.3918,0;0,-1.0058,0;4.2857,.4965,0;1.5095,-2.2708,0;.2256,-2.2701,0;5.2858,-.5035,0;4.2859,-1.5035,0;-.2595,1.8463,0;-4.1193,-3.3918,0;2.6938,-1.3184,0;.868,-1.5037,0;4.2858,-.5035,0;-1.0763,-3.1317,0;-2.3796,-.8816,0;-2.3777,-3.8868,0;-3.6821,-1.6348,0;2.8483,.7865,0;-.4922,-.0878,0;-.1728,.4692,0;1.1901,.8903,0;-3.6179,-4.3911,0;-4.6179,-4.3925,0;-4.1172,-4.8918,0;3.8527,.7464,0;4.7187,.7465,0;-.0894,2.3165,0;
Duplicates	DB01964
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01964.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01964.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01964.sdf