CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39006_p0 (12593)

Formula C₆H₁₂NO₄S

MW 194.23

InChIKey SXGZJKUKBWWHRA-JHDBEIQSNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.92

logP 0.2251

PSA 75.22

MR 47.2738

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.43365

PM7_Total_Energy_ev -2444.75841

PM7_Electronic_Energy_ev -12699.58925

PM7_Dipole_Debye 13.28177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.751

PM7_LUMO_Energy_ev 4.558

PM7_COSMO_Area_square_ang 204.75

PM7_COSMO_Volue_cubic_ang 211.19

PM7_Electron_Affinity_ev -4.558

PM7_Ionization_Energy_ev 5.751

PM7_Energy_Gap_ev 10.309

PM7_Global_Hardness_ev 5.1545

PM7_Global_Softness_ev 0.1940052381414298

PM7_Chemical_Potential_ev -0.5965

PM7_Electronigativity_ev 0.5965

PM7_Back_Donation_Energy_ev -1.288625

PM7_Electrophilicity_ev 0.03451472014744398

OPENEYE_Name 2-morpholinoethanesulfonate

SMILES C1COCCN1CCS(=O)(=O)[O-]

Canonical_SMILES OS(=O)(=O)CCN1CCOCC1

InChI 1/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)/p-1/fC6H12NO4S/q-1

InChI_3D 1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)

AuxInfo 1/1/N:1,2,5,3,4,6,7,8,9,10,11,12/E:(1,2)(4,5)(8,9,10)/F:m/E:m/CRV:12.6/rA:24nCCCCCCNO-OOOSHHHHHHHHHHHH/rB:;s1;s2;;s5;s1s2s5;;;;s3s4;s6s8d9d10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;.8675,-4.4975,0;1.8675,-3.4975,0;-.1325,-3.4975,0;.8675,1.5129,0;.8675,-3.4975,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;

Duplicates ChEBI39006_p0;ChEBI62955_m1_p0;ChEBI67099_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39006_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39006_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39006_p0.sdf

Formula	C₆H₁₂NO₄S
MW	194.23
InChIKey	SXGZJKUKBWWHRA-JHDBEIQSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.92
logP	0.2251
PSA	75.22
MR	47.2738
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.43365
PM7_Total_Energy_ev	-2444.75841
PM7_Electronic_Energy_ev	-12699.58925
PM7_Dipole_Debye	13.28177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.751
PM7_LUMO_Energy_ev	4.558
PM7_COSMO_Area_square_ang	204.75
PM7_COSMO_Volue_cubic_ang	211.19
PM7_Electron_Affinity_ev	-4.558
PM7_Ionization_Energy_ev	5.751
PM7_Energy_Gap_ev	10.309
PM7_Global_Hardness_ev	5.1545
PM7_Global_Softness_ev	0.1940052381414298
PM7_Chemical_Potential_ev	-0.5965
PM7_Electronigativity_ev	0.5965
PM7_Back_Donation_Energy_ev	-1.288625
PM7_Electrophilicity_ev	0.03451472014744398
OPENEYE_Name	2-morpholinoethanesulfonate
SMILES	C1COCCN1CCS(=O)(=O)[O-]
Canonical_SMILES	OS(=O)(=O)CCN1CCOCC1
InChI	1/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)/p-1/fC6H12NO4S/q-1
InChI_3D	1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)
AuxInfo	1/1/N:1,2,5,3,4,6,7,8,9,10,11,12/E:(1,2)(4,5)(8,9,10)/F:m/E:m/CRV:12.6/rA:24nCCCCCCNO-OOOSHHHHHHHHHHHH/rB:;s1;s2;;s5;s1s2s5;;;;s3s4;s6s8d9d10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;.8675,-4.4975,0;1.8675,-3.4975,0;-.1325,-3.4975,0;.8675,1.5129,0;.8675,-3.4975,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;
Duplicates	ChEBI39006_p0;ChEBI62955_m1_p0;ChEBI67099_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39006_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39006_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39006_p0.sdf