CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39075_p0 (12628)

Formula C₇H₁₄NO₄S

MW 208.25

InChIKey DVLFYONBTKHTER-OKVAQUAQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 3

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 -2.43

logP 0.6152

PSA 75.22

MR 52.0808

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.08653

PM7_Total_Energy_ev -2594.6027

PM7_Electronic_Energy_ev -14300.46612

PM7_Dipole_Debye 15.43483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.519

PM7_LUMO_Energy_ev 4.43

PM7_COSMO_Area_square_ang 221.5

PM7_COSMO_Volue_cubic_ang 235.19

PM7_Electron_Affinity_ev -4.43

PM7_Ionization_Energy_ev 5.519

PM7_Energy_Gap_ev 9.949

PM7_Global_Hardness_ev 4.9745

PM7_Global_Softness_ev 0.2010252286661976

PM7_Chemical_Potential_ev -0.5445

PM7_Electronigativity_ev 0.5445

PM7_Back_Donation_Energy_ev -1.243625

PM7_Electrophilicity_ev 0.029800005025630717

OPENEYE_Name 3-morpholinopropane-1-sulfonate

SMILES C1COCCN1CCCS(=O)(=O)[O-]

Canonical_SMILES OS(=O)(=O)CCCN1CCOCC1

InChI 1/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)/p-1/fC7H14NO4S/q-1

InChI_3D 1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)

AuxInfo 1/1/N:5,6,1,2,3,4,7,8,9,10,11,12,13/E:(3,4)(5,6)(9,10,11)/F:m/E:m/CRV:13.6/rA:27nCCCCCCCNO-OOOSHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s5;s1s2s6;;;;s3s4;s7s9d10d11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-2.4975,0;.8675,-1.4975,0;.8675,-3.4975,0;.8675,-.4975,0;.8675,-5.4975,0;1.8675,-4.4975,0;-.1325,-4.4975,0;.8675,1.5129,0;.8675,-4.4975,0;-.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;1.3675,-2.4975,0;.3675,-2.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-3.4975,0;.3675,-3.4975,0;

Duplicates ChEBI39075_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39075_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39075_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39075_p0.sdf

Formula	C₇H₁₄NO₄S
MW	208.25
InChIKey	DVLFYONBTKHTER-OKVAQUAQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	3
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	-2.43
logP	0.6152
PSA	75.22
MR	52.0808
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.08653
PM7_Total_Energy_ev	-2594.6027
PM7_Electronic_Energy_ev	-14300.46612
PM7_Dipole_Debye	15.43483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.519
PM7_LUMO_Energy_ev	4.43
PM7_COSMO_Area_square_ang	221.5
PM7_COSMO_Volue_cubic_ang	235.19
PM7_Electron_Affinity_ev	-4.43
PM7_Ionization_Energy_ev	5.519
PM7_Energy_Gap_ev	9.949
PM7_Global_Hardness_ev	4.9745
PM7_Global_Softness_ev	0.2010252286661976
PM7_Chemical_Potential_ev	-0.5445
PM7_Electronigativity_ev	0.5445
PM7_Back_Donation_Energy_ev	-1.243625
PM7_Electrophilicity_ev	0.029800005025630717
OPENEYE_Name	3-morpholinopropane-1-sulfonate
SMILES	C1COCCN1CCCS(=O)(=O)[O-]
Canonical_SMILES	OS(=O)(=O)CCCN1CCOCC1
InChI	1/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)/p-1/fC7H14NO4S/q-1
InChI_3D	1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)
AuxInfo	1/1/N:5,6,1,2,3,4,7,8,9,10,11,12,13/E:(3,4)(5,6)(9,10,11)/F:m/E:m/CRV:13.6/rA:27nCCCCCCCNO-OOOSHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s5;s1s2s6;;;;s3s4;s7s9d10d11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-2.4975,0;.8675,-1.4975,0;.8675,-3.4975,0;.8675,-.4975,0;.8675,-5.4975,0;1.8675,-4.4975,0;-.1325,-4.4975,0;.8675,1.5129,0;.8675,-4.4975,0;-.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;1.3675,-2.4975,0;.3675,-2.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-3.4975,0;.3675,-3.4975,0;
Duplicates	ChEBI39075_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39075_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39075_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39075_p0.sdf