CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1274 (309)

Formula C₆H₇NO₄S

MW 189.19

InChIKey ABQCCSJVPWLMPL-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.28

logP 1.3865

PSA 84.87

MR 41.2648

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.13334

PM7_Total_Energy_ev -2374.86826

PM7_Electronic_Energy_ev -11291.66383

PM7_Dipole_Debye 4.64518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.026

PM7_LUMO_Energy_ev -0.623

PM7_COSMO_Area_square_ang 197.21

PM7_COSMO_Volue_cubic_ang 193.71

PM7_Electron_Affinity_ev 0.623

PM7_Ionization_Energy_ev 10.026

PM7_Energy_Gap_ev 9.403

PM7_Global_Hardness_ev 4.7015

PM7_Global_Softness_ev 0.2126980750824205

PM7_Chemical_Potential_ev -5.3245

PM7_Electronigativity_ev 5.3245

PM7_Back_Donation_Energy_ev -1.175375

PM7_Electrophilicity_ev 3.0150271455918323

OPENEYE_Name 2-pyridyloxymethanesulfonic acid

SMILES c1ccnc(c1)OCS(=O)(=O)O

Canonical_SMILES OS(=O)(=O)COc1ccccn1

InChI 1/C6H7NO4S/c8-12(9,10)5-11-6-3-1-2-4-7-6/h1-4H,5H2,(H,8,9,10)/f/h8H

InChI_3D 1S/C6H7NO4S/c8-12(9,10)5-11-6-3-1-2-4-7-6/h1-4H,5H2,(H,8,9,10)

AuxInfo 1/1/N:1,2,3,4,6,5,7,8,9,10,11,12/E:(8,9,10)/F:1,2,3,4,6,5,7,10,8,9,11,12/E:(9,10)/CRV:12.6/rA:19nCCCCCCNOOOOSHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;;s5s6;s6d8d9s10;s1;s2;s3;s4;s6;s6;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7379,3.0001,0;0,2.0104,0;.7409,4.0031,0;2.7409,3.9972,0;1.7438,5.0001,0;1.735,2.0001,0;1.7409,4.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.2379,3.0016,0;2.2379,2.9987,0;1.3116,5.2514,0;

Duplicates ChEBI1274

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1274.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1274.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1274.sdf

Formula	C₆H₇NO₄S
MW	189.19
InChIKey	ABQCCSJVPWLMPL-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.28
logP	1.3865
PSA	84.87
MR	41.2648
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.13334
PM7_Total_Energy_ev	-2374.86826
PM7_Electronic_Energy_ev	-11291.66383
PM7_Dipole_Debye	4.64518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.026
PM7_LUMO_Energy_ev	-0.623
PM7_COSMO_Area_square_ang	197.21
PM7_COSMO_Volue_cubic_ang	193.71
PM7_Electron_Affinity_ev	0.623
PM7_Ionization_Energy_ev	10.026
PM7_Energy_Gap_ev	9.403
PM7_Global_Hardness_ev	4.7015
PM7_Global_Softness_ev	0.2126980750824205
PM7_Chemical_Potential_ev	-5.3245
PM7_Electronigativity_ev	5.3245
PM7_Back_Donation_Energy_ev	-1.175375
PM7_Electrophilicity_ev	3.0150271455918323
OPENEYE_Name	2-pyridyloxymethanesulfonic acid
SMILES	c1ccnc(c1)OCS(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)COc1ccccn1
InChI	1/C6H7NO4S/c8-12(9,10)5-11-6-3-1-2-4-7-6/h1-4H,5H2,(H,8,9,10)/f/h8H
InChI_3D	1S/C6H7NO4S/c8-12(9,10)5-11-6-3-1-2-4-7-6/h1-4H,5H2,(H,8,9,10)
AuxInfo	1/1/N:1,2,3,4,6,5,7,8,9,10,11,12/E:(8,9,10)/F:1,2,3,4,6,5,7,10,8,9,11,12/E:(9,10)/CRV:12.6/rA:19nCCCCCCNOOOOSHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;;s5s6;s6d8d9s10;s1;s2;s3;s4;s6;s6;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7379,3.0001,0;0,2.0104,0;.7409,4.0031,0;2.7409,3.9972,0;1.7438,5.0001,0;1.735,2.0001,0;1.7409,4.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.2379,3.0016,0;2.2379,2.9987,0;1.3116,5.2514,0;
Duplicates	ChEBI1274
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1274.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1274.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1274.sdf