CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2131 (470)

Formula C₄H₅NO₅S

MW 179.15

InChIKey RQDUXWSGZLYVCI-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.73

logP 1.2454

PSA 98.01

MR 33.6898

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.94845

PM7_Total_Energy_ev -2396.09897

PM7_Electronic_Energy_ev -10721.7354

PM7_Dipole_Debye 2.45124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.528

PM7_LUMO_Energy_ev -0.929

PM7_COSMO_Area_square_ang 176.69

PM7_COSMO_Volue_cubic_ang 170.55

PM7_Electron_Affinity_ev 0.929

PM7_Ionization_Energy_ev 10.528

PM7_Energy_Gap_ev 9.599

PM7_Global_Hardness_ev 4.7995

PM7_Global_Softness_ev 0.20835503698301908

PM7_Chemical_Potential_ev -5.7285

PM7_Electronigativity_ev 5.7285

PM7_Back_Donation_Energy_ev -1.199875

PM7_Electrophilicity_ev 3.418659469736431

OPENEYE_Name (5-methylisoxazol-3-yl) hydrogen sulfate

SMILES c1c(onc1OS(=O)(=O)O)C

Canonical_SMILES Cc1onc(c1)OS(=O)(=O)O

InChI 1/C4H5NO5S/c1-3-2-4(5-9-3)10-11(6,7)8/h2H,1H3,(H,6,7,8)/f/h6H

InChI_3D 1S/C4H5NO5S/c1-3-2-4(5-9-3)10-11(6,7)8/h2H,1H3,(H,6,7,8)

AuxInfo 1/1/N:4,1,2,3,5,6,7,9,8,10,11/E:(6,7,8)/F:4,1,2,3,5,9,6,7,8,10,11/E:(7,8)/CRV:11.6/rA:16nCCCCNOOOOOSHHHHH/rB:d1;s1;s2;d3;;;s2s5;;s3;d6d7s9s10;s1;s4;s4;s4;s9;/rC:;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;1.3133,.9518,0;2.4796,.2882,0;2.6863,-1.701,0;.5008,1.5426,0;3.5776,-.6031,0;1.5883,-.8097,0;2.583,-.7064,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;3.7815,-.1465,0;

Duplicates ChEBI2131

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2131.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2131.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2131.sdf

Formula	C₄H₅NO₅S
MW	179.15
InChIKey	RQDUXWSGZLYVCI-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.73
logP	1.2454
PSA	98.01
MR	33.6898
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.94845
PM7_Total_Energy_ev	-2396.09897
PM7_Electronic_Energy_ev	-10721.7354
PM7_Dipole_Debye	2.45124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.528
PM7_LUMO_Energy_ev	-0.929
PM7_COSMO_Area_square_ang	176.69
PM7_COSMO_Volue_cubic_ang	170.55
PM7_Electron_Affinity_ev	0.929
PM7_Ionization_Energy_ev	10.528
PM7_Energy_Gap_ev	9.599
PM7_Global_Hardness_ev	4.7995
PM7_Global_Softness_ev	0.20835503698301908
PM7_Chemical_Potential_ev	-5.7285
PM7_Electronigativity_ev	5.7285
PM7_Back_Donation_Energy_ev	-1.199875
PM7_Electrophilicity_ev	3.418659469736431
OPENEYE_Name	(5-methylisoxazol-3-yl) hydrogen sulfate
SMILES	c1c(onc1OS(=O)(=O)O)C
Canonical_SMILES	Cc1onc(c1)OS(=O)(=O)O
InChI	1/C4H5NO5S/c1-3-2-4(5-9-3)10-11(6,7)8/h2H,1H3,(H,6,7,8)/f/h6H
InChI_3D	1S/C4H5NO5S/c1-3-2-4(5-9-3)10-11(6,7)8/h2H,1H3,(H,6,7,8)
AuxInfo	1/1/N:4,1,2,3,5,6,7,9,8,10,11/E:(6,7,8)/F:4,1,2,3,5,9,6,7,8,10,11/E:(7,8)/CRV:11.6/rA:16nCCCCNOOOOOSHHHHH/rB:d1;s1;s2;d3;;;s2s5;;s3;d6d7s9s10;s1;s4;s4;s4;s9;/rC:;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;1.3133,.9518,0;2.4796,.2882,0;2.6863,-1.701,0;.5008,1.5426,0;3.5776,-.6031,0;1.5883,-.8097,0;2.583,-.7064,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;3.7815,-.1465,0;
Duplicates	ChEBI2131
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2131.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2131.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2131.sdf