CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07730 (7202)

Formula C₉H₇NO₄S

MW 225.22

InChIKey FJABEDRGNJSWCC-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.05

logP 1.6023

PSA 91.85

MR 57.1297

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.38429

PM7_Total_Energy_ev -2743.33051

PM7_Electronic_Energy_ev -14832.6264

PM7_Dipole_Debye 4.04352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.804

PM7_LUMO_Energy_ev -1.74

PM7_COSMO_Area_square_ang 219.38

PM7_COSMO_Volue_cubic_ang 228.62

PM7_Electron_Affinity_ev 1.74

PM7_Ionization_Energy_ev 9.804

PM7_Energy_Gap_ev 8.064

PM7_Global_Hardness_ev 4.032

PM7_Global_Softness_ev 0.24801587301587302

PM7_Chemical_Potential_ev -5.772

PM7_Electronigativity_ev 5.772

PM7_Back_Donation_Energy_ev -1.008

PM7_Electrophilicity_ev 4.1314464285714285

OPENEYE_Name 5-(3-hydroxyphenyl)-1,1-dioxo-isothiazol-3-one

SMILES c1cc(cc(c1)O)C2=CC(=O)NS2(=O)=O

Canonical_SMILES O=C1C=C(S(=O)(=O)N1)c1cccc(c1)O

InChI 1/C9H7NO4S/c11-7-3-1-2-6(4-7)8-5-9(12)10-15(8,13)14/h1-5,11H,(H,10,12)/f/h10H

InChI_3D 1S/C9H7NO4S/c11-7-3-1-2-6(4-7)8-5-9(12)10-15(8,13)14/h1-5,11H,(H,10,12)

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,9,10,14,11,12,13,15/E:(13,14)/F:m/E:m/CRV:15.6/rA:22nCCCCCCCCCNOOOOSHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5d7;s7;s9;d9;;;s6;s8s10d12d13;s1;s2;s3;s4;s7;s10;s14;/rC:-3.6675,1.128,0;-2.7149,.8235,0;-3.8783,2.1109,0;-2.1819,2.4747,0;-1.9711,1.4919,0;-3.1366,2.7892,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;1.5883,-.8097,0;-.1699,2.2843,0;1.1693,2.2863,0;-3.3463,3.767,0;.5008,1.5426,0;-4.0379,.7922,0;-2.6101,.3346,0;-4.3546,2.2631,0;-1.81,2.8089,0;-.2944,-.4041,0;1.789,1.1056,0;-3.8221,3.9206,0;

Duplicates DB07730

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07730.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07730.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07730.sdf

Formula	C₉H₇NO₄S
MW	225.22
InChIKey	FJABEDRGNJSWCC-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.05
logP	1.6023
PSA	91.85
MR	57.1297
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.38429
PM7_Total_Energy_ev	-2743.33051
PM7_Electronic_Energy_ev	-14832.6264
PM7_Dipole_Debye	4.04352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.804
PM7_LUMO_Energy_ev	-1.74
PM7_COSMO_Area_square_ang	219.38
PM7_COSMO_Volue_cubic_ang	228.62
PM7_Electron_Affinity_ev	1.74
PM7_Ionization_Energy_ev	9.804
PM7_Energy_Gap_ev	8.064
PM7_Global_Hardness_ev	4.032
PM7_Global_Softness_ev	0.24801587301587302
PM7_Chemical_Potential_ev	-5.772
PM7_Electronigativity_ev	5.772
PM7_Back_Donation_Energy_ev	-1.008
PM7_Electrophilicity_ev	4.1314464285714285
OPENEYE_Name	5-(3-hydroxyphenyl)-1,1-dioxo-isothiazol-3-one
SMILES	c1cc(cc(c1)O)C2=CC(=O)NS2(=O)=O
Canonical_SMILES	O=C1C=C(S(=O)(=O)N1)c1cccc(c1)O
InChI	1/C9H7NO4S/c11-7-3-1-2-6(4-7)8-5-9(12)10-15(8,13)14/h1-5,11H,(H,10,12)/f/h10H
InChI_3D	1S/C9H7NO4S/c11-7-3-1-2-6(4-7)8-5-9(12)10-15(8,13)14/h1-5,11H,(H,10,12)
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,9,10,14,11,12,13,15/E:(13,14)/F:m/E:m/CRV:15.6/rA:22nCCCCCCCCCNOOOOSHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5d7;s7;s9;d9;;;s6;s8s10d12d13;s1;s2;s3;s4;s7;s10;s14;/rC:-3.6675,1.128,0;-2.7149,.8235,0;-3.8783,2.1109,0;-2.1819,2.4747,0;-1.9711,1.4919,0;-3.1366,2.7892,0;;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;1.5883,-.8097,0;-.1699,2.2843,0;1.1693,2.2863,0;-3.3463,3.767,0;.5008,1.5426,0;-4.0379,.7922,0;-2.6101,.3346,0;-4.3546,2.2631,0;-1.81,2.8089,0;-.2944,-.4041,0;1.789,1.1056,0;-3.8221,3.9206,0;
Duplicates	DB07730
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07730.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07730.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07730.sdf