CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04081_p0 (4377)

Formula C₉H₁₄N₂O₄S₃

MW 310.4

InChIKey PYXFWOIZPYXNRU-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP 3.4747

PSA 151.33

MR 68.4821

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.86513

PM7_Total_Energy_ev -3377.7365

PM7_Electronic_Energy_ev -22104.70605

PM7_Dipole_Debye 8.42319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.26

PM7_LUMO_Energy_ev -1.207

PM7_COSMO_Area_square_ang 279.48

PM7_COSMO_Volue_cubic_ang 317.11

PM7_Electron_Affinity_ev 1.207

PM7_Ionization_Energy_ev 9.26

PM7_Energy_Gap_ev 8.053

PM7_Global_Hardness_ev 4.0265

PM7_Global_Softness_ev 0.2483546504408295

PM7_Chemical_Potential_ev -5.2335

PM7_Electronigativity_ev 5.2335

PM7_Back_Donation_Energy_ev -1.006625

PM7_Electrophilicity_ev 3.401157612070036

OPENEYE_Name (4~{S},6~{S})-6-methyl-4-(methylamino)-7,7-dioxo-5,6-dihydro-4~{H}-thieno[2,3-b]thiopyran-2-sulfonamide

SMILES c1c2c(sc1S(=O)(=O)N)S(=O)(=O)C(CC2NC)C

Canonical_SMILES CN[C@H]1C[C@H](C)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N

InChI 1/C9H14N2O4S3/c1-5-3-7(11-2)6-4-8(18(10,14)15)16-9(6)17(5,12)13/h4-5,7,11H,3H2,1-2H3,(H2,10,14,15)/f/h10H2

InChI_3D 1S/C9H14N2O4S3/c1-5-3-7(11-2)6-4-8(18(10,14)15)16-9(6)17(5,12)13/h4-5,7,11H,3H2,1-2H3,(H2,10,14,15)/t5-,7-/m0/s1

AuxInfo 1/1/N:8,9,5,1,7,2,6,4,3,10,11,12,13,14,15,16,17,18/E:(12,13)(14,15)/F:m/E:m/CRV:17.6,18.6/rA:32cCCCCCCCCCNNOOOOSSSHHHHHHHHHHHHHH/rB:s1;d2;d1;;s2s5;s5;s7;;;s6s9;;;;;s3s4;s3s7d12d13;s4s10d14d15;s1;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;/rC:2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;;.868,.5079,0;0,-1.0058,0;-.5955,-2.6514,0;.0807,2.7866,0;4.2857,.4965,0;-.2595,1.8463,0;1.5095,-2.2708,0;.2256,-2.2701,0;5.2858,-.5035,0;4.2859,-1.5035,0;2.6938,-1.3184,0;.868,-1.5037,0;4.2858,-.5035,0;2.8483,.7865,0;-.4922,-.0878,0;-.1728,.4692,0;1.1901,.8903,0;-.4925,-.9194,0;-.1253,-2.8215,0;-.7656,-3.1215,0;-1.0656,-2.4812,0;.5509,2.6165,0;-.3895,2.9567,0;.2508,3.2568,0;3.8527,.7464,0;4.7187,.7465,0;-.7517,1.7585,0;

Duplicates DB04081_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04081_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04081_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04081_p0.sdf

Formula	C₉H₁₄N₂O₄S₃
MW	310.4
InChIKey	PYXFWOIZPYXNRU-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	3.4747
PSA	151.33
MR	68.4821
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.86513
PM7_Total_Energy_ev	-3377.7365
PM7_Electronic_Energy_ev	-22104.70605
PM7_Dipole_Debye	8.42319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.26
PM7_LUMO_Energy_ev	-1.207
PM7_COSMO_Area_square_ang	279.48
PM7_COSMO_Volue_cubic_ang	317.11
PM7_Electron_Affinity_ev	1.207
PM7_Ionization_Energy_ev	9.26
PM7_Energy_Gap_ev	8.053
PM7_Global_Hardness_ev	4.0265
PM7_Global_Softness_ev	0.2483546504408295
PM7_Chemical_Potential_ev	-5.2335
PM7_Electronigativity_ev	5.2335
PM7_Back_Donation_Energy_ev	-1.006625
PM7_Electrophilicity_ev	3.401157612070036
OPENEYE_Name	(4~{S},6~{S})-6-methyl-4-(methylamino)-7,7-dioxo-5,6-dihydro-4~{H}-thieno[2,3-b]thiopyran-2-sulfonamide
SMILES	c1c2c(sc1S(=O)(=O)N)S(=O)(=O)C(CC2NC)C
Canonical_SMILES	CN[C@H]1C[C@H](C)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N
InChI	1/C9H14N2O4S3/c1-5-3-7(11-2)6-4-8(18(10,14)15)16-9(6)17(5,12)13/h4-5,7,11H,3H2,1-2H3,(H2,10,14,15)/f/h10H2
InChI_3D	1S/C9H14N2O4S3/c1-5-3-7(11-2)6-4-8(18(10,14)15)16-9(6)17(5,12)13/h4-5,7,11H,3H2,1-2H3,(H2,10,14,15)/t5-,7-/m0/s1
AuxInfo	1/1/N:8,9,5,1,7,2,6,4,3,10,11,12,13,14,15,16,17,18/E:(12,13)(14,15)/F:m/E:m/CRV:17.6,18.6/rA:32cCCCCCCCCCNNOOOOSSSHHHHHHHHHHHHHH/rB:s1;d2;d1;;s2s5;s5;s7;;;s6s9;;;;;s3s4;s3s7d12d13;s4s10d14d15;s1;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;/rC:2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;;.868,.5079,0;0,-1.0058,0;-.5955,-2.6514,0;.0807,2.7866,0;4.2857,.4965,0;-.2595,1.8463,0;1.5095,-2.2708,0;.2256,-2.2701,0;5.2858,-.5035,0;4.2859,-1.5035,0;2.6938,-1.3184,0;.868,-1.5037,0;4.2858,-.5035,0;2.8483,.7865,0;-.4922,-.0878,0;-.1728,.4692,0;1.1901,.8903,0;-.4925,-.9194,0;-.1253,-2.8215,0;-.7656,-3.1215,0;-1.0656,-2.4812,0;.5509,2.6165,0;-.3895,2.9567,0;.2508,3.2568,0;3.8527,.7464,0;4.7187,.7465,0;-.7517,1.7585,0;
Duplicates	DB04081_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04081_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04081_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04081_p0.sdf