CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16868 (13165)

Formula C₄H₅NO₄S

MW 163.15

InChIKey YGCFIWIQZPHFLU-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.98

logP 0.691

PSA 80.85

MR 35.7197

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.22448

PM7_Total_Energy_ev -2102.96079

PM7_Electronic_Energy_ev -9266.9649

PM7_Dipole_Debye 4.16201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.964

PM7_LUMO_Energy_ev -0.821

PM7_COSMO_Area_square_ang 162.68

PM7_COSMO_Volue_cubic_ang 157.05

PM7_Electron_Affinity_ev 0.821

PM7_Ionization_Energy_ev 10.964

PM7_Energy_Gap_ev 10.143

PM7_Global_Hardness_ev 5.0715

PM7_Global_Softness_ev 0.19718032140392389

PM7_Chemical_Potential_ev -5.8925

PM7_Electronigativity_ev 5.8925

PM7_Back_Donation_Energy_ev -1.267875

PM7_Electrophilicity_ev 3.4232038105097113

OPENEYE_Name 6-methyl-2,2-dioxo-oxathiazin-4-one

SMILES C1=C(OS(=O)(=O)NC1=O)C

Canonical_SMILES O=C1C=C(C)OS(=O)(=O)N1

InChI 1/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)/f/h5H

InChI_3D 1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)

AuxInfo 1/1/N:4,1,2,3,5,6,7,8,9,10/E:(7,8)/F:m/E:m/CRV:10.6/rA:15nCCCCNOOOOSHHHHH/rB:d1;s1;s2;s3;d3;;;s2;s5d7d8s9;s1;s4;s4;s4;s5;/rC:;0,1.0051,0;.8674,-.4976,0;-.8675,1.5026,0;1.7348,0,0;.8674,-1.4976,0;2.0804,1.9435,0;2.7193,.8296,0;.8674,1.5126,0;1.7348,1.0051,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;2.1675,-.2506,0;

Duplicates DB16868

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16868.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16868.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16868.sdf

Formula	C₄H₅NO₄S
MW	163.15
InChIKey	YGCFIWIQZPHFLU-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.98
logP	0.691
PSA	80.85
MR	35.7197
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.22448
PM7_Total_Energy_ev	-2102.96079
PM7_Electronic_Energy_ev	-9266.9649
PM7_Dipole_Debye	4.16201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.964
PM7_LUMO_Energy_ev	-0.821
PM7_COSMO_Area_square_ang	162.68
PM7_COSMO_Volue_cubic_ang	157.05
PM7_Electron_Affinity_ev	0.821
PM7_Ionization_Energy_ev	10.964
PM7_Energy_Gap_ev	10.143
PM7_Global_Hardness_ev	5.0715
PM7_Global_Softness_ev	0.19718032140392389
PM7_Chemical_Potential_ev	-5.8925
PM7_Electronigativity_ev	5.8925
PM7_Back_Donation_Energy_ev	-1.267875
PM7_Electrophilicity_ev	3.4232038105097113
OPENEYE_Name	6-methyl-2,2-dioxo-oxathiazin-4-one
SMILES	C1=C(OS(=O)(=O)NC1=O)C
Canonical_SMILES	O=C1C=C(C)OS(=O)(=O)N1
InChI	1/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)/f/h5H
InChI_3D	1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)
AuxInfo	1/1/N:4,1,2,3,5,6,7,8,9,10/E:(7,8)/F:m/E:m/CRV:10.6/rA:15nCCCCNOOOOSHHHHH/rB:d1;s1;s2;s3;d3;;;s2;s5d7d8s9;s1;s4;s4;s4;s5;/rC:;0,1.0051,0;.8674,-.4976,0;-.8675,1.5026,0;1.7348,0,0;.8674,-1.4976,0;2.0804,1.9435,0;2.7193,.8296,0;.8674,1.5126,0;1.7348,1.0051,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;2.1675,-.2506,0;
Duplicates	DB16868
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16868.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16868.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16868.sdf