CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14983 (12164)

Formula C₅H₇NO₄S

MW 177.17

InChIKey LIXKIXWSKOENAB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

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 1.7272

PSA 87.92

MR 35.4922

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.66395

PM7_Total_Energy_ev -2250.22007

PM7_Electronic_Energy_ev -10475.66537

PM7_Dipole_Debye 4.8188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.748

PM7_LUMO_Energy_ev -0.289

PM7_COSMO_Area_square_ang 186.46

PM7_COSMO_Volue_cubic_ang 181.45

PM7_Electron_Affinity_ev 0.289

PM7_Ionization_Energy_ev 9.748

PM7_Energy_Gap_ev 9.459

PM7_Global_Hardness_ev 4.7295

PM7_Global_Softness_ev 0.2114388413151496

PM7_Chemical_Potential_ev -5.0185

PM7_Electronigativity_ev 5.0185

PM7_Back_Donation_Energy_ev -1.182375

PM7_Electrophilicity_ev 2.662579791732741

OPENEYE_Name ~{N}-hydroxy-5-methyl-furan-2-sulfonamide

SMILES c1cc(oc1C)S(=O)(=O)NO

Canonical_SMILES ONS(=O)(=O)c1ccc(o1)C

InChI 1/C5H7NO4S/c1-4-2-3-5(10-4)11(8,9)6-7/h2-3,6-7H,1H3

InChI_3D 1S/C5H7NO4S/c1-4-2-3-5(10-4)11(8,9)6-7/h2-3,6-7H,1H3

AuxInfo 1/0/N:5,1,2,3,4,6,10,7,8,9,11/E:(8,9)/CRV:11.6/rA:18nCCCCCNOOOOSHHHHHHH/rB:s1;d1;d2;s3;;;;s3s4;s6;s4s6d7d8;s1;s2;s5;s5;s5;s6;s10;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;3.2163,1.5672,0;1.9571,2.211,0;2.5725,.308,0;.5008,1.5426,0;3.9585,.897,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;3.3209,2.0561,0;4.4342,1.0508,0;

Duplicates DB14983

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14983.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14983.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14983.sdf

Formula	C₅H₇NO₄S
MW	177.17
InChIKey	LIXKIXWSKOENAB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
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	1.7272
PSA	87.92
MR	35.4922
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.66395
PM7_Total_Energy_ev	-2250.22007
PM7_Electronic_Energy_ev	-10475.66537
PM7_Dipole_Debye	4.8188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.748
PM7_LUMO_Energy_ev	-0.289
PM7_COSMO_Area_square_ang	186.46
PM7_COSMO_Volue_cubic_ang	181.45
PM7_Electron_Affinity_ev	0.289
PM7_Ionization_Energy_ev	9.748
PM7_Energy_Gap_ev	9.459
PM7_Global_Hardness_ev	4.7295
PM7_Global_Softness_ev	0.2114388413151496
PM7_Chemical_Potential_ev	-5.0185
PM7_Electronigativity_ev	5.0185
PM7_Back_Donation_Energy_ev	-1.182375
PM7_Electrophilicity_ev	2.662579791732741
OPENEYE_Name	~{N}-hydroxy-5-methyl-furan-2-sulfonamide
SMILES	c1cc(oc1C)S(=O)(=O)NO
Canonical_SMILES	ONS(=O)(=O)c1ccc(o1)C
InChI	1/C5H7NO4S/c1-4-2-3-5(10-4)11(8,9)6-7/h2-3,6-7H,1H3
InChI_3D	1S/C5H7NO4S/c1-4-2-3-5(10-4)11(8,9)6-7/h2-3,6-7H,1H3
AuxInfo	1/0/N:5,1,2,3,4,6,10,7,8,9,11/E:(8,9)/CRV:11.6/rA:18nCCCCCNOOOOSHHHHHHH/rB:s1;d1;d2;s3;;;;s3s4;s6;s4s6d7d8;s1;s2;s5;s5;s5;s6;s10;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;3.2163,1.5672,0;1.9571,2.211,0;2.5725,.308,0;.5008,1.5426,0;3.9585,.897,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;3.3209,2.0561,0;4.4342,1.0508,0;
Duplicates	DB14983
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14983.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14983.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14983.sdf