CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46757_p0 (13687)

Formula C₈H₁₇N₂O₄S

MW 237.29

InChIKey JKMHFZQWWAIEOD-ZRCALTLCNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.67

logP -0.5593

PSA 89.46

MR 63.7756

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.74219

PM7_Total_Energy_ev -2943.99864

PM7_Electronic_Energy_ev -17318.70631

PM7_Dipole_Debye 19.64456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.748

PM7_LUMO_Energy_ev 4.097

PM7_COSMO_Area_square_ang 257.13

PM7_COSMO_Volue_cubic_ang 272.42

PM7_Electron_Affinity_ev -4.097

PM7_Ionization_Energy_ev 5.748

PM7_Energy_Gap_ev 9.845

PM7_Global_Hardness_ev 4.9225

PM7_Global_Softness_ev 0.2031488065007618

PM7_Chemical_Potential_ev -0.8255

PM7_Electronigativity_ev 0.8255

PM7_Back_Donation_Energy_ev -1.230625

PM7_Electrophilicity_ev 0.06921790248857287

OPENEYE_Name 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate

SMILES C1CN(CCN1CCO)CCS(=O)(=O)[O-]

Canonical_SMILES OCCN1CCN(CC1)CCS(=O)(=O)O

InChI 1/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)/p-1/fC8H17N2O4S/q-1

InChI_3D 1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,14,11,12,13,15/E:(1,2)(3,4)(12,13,14)/F:m/E:m/CRV:15.6/rA:32nCCCCCCCCNNO-OOOSHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s1s2s5;s3s4s6;;;;s7;s8s11d12d13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s14;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-2.4976,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,5.5126,0;-.1326,4.5126,0;1.8674,4.5126,0;.8674,-3.4976,0;.8674,4.5126,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;1.3674,-2.4976,0;.3674,-2.4976,0;.3674,3.5126,0;1.3674,3.5126,0;1.3004,-3.7476,0;

Duplicates ChEBI46757_p0;ChEBI46758_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46757_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46757_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46757_p0.sdf

Formula	C₈H₁₇N₂O₄S
MW	237.29
InChIKey	JKMHFZQWWAIEOD-ZRCALTLCNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.67
logP	-0.5593
PSA	89.46
MR	63.7756
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.74219
PM7_Total_Energy_ev	-2943.99864
PM7_Electronic_Energy_ev	-17318.70631
PM7_Dipole_Debye	19.64456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.748
PM7_LUMO_Energy_ev	4.097
PM7_COSMO_Area_square_ang	257.13
PM7_COSMO_Volue_cubic_ang	272.42
PM7_Electron_Affinity_ev	-4.097
PM7_Ionization_Energy_ev	5.748
PM7_Energy_Gap_ev	9.845
PM7_Global_Hardness_ev	4.9225
PM7_Global_Softness_ev	0.2031488065007618
PM7_Chemical_Potential_ev	-0.8255
PM7_Electronigativity_ev	0.8255
PM7_Back_Donation_Energy_ev	-1.230625
PM7_Electrophilicity_ev	0.06921790248857287
OPENEYE_Name	2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate
SMILES	C1CN(CCN1CCO)CCS(=O)(=O)[O-]
Canonical_SMILES	OCCN1CCN(CC1)CCS(=O)(=O)O
InChI	1/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)/p-1/fC8H17N2O4S/q-1
InChI_3D	1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,14,11,12,13,15/E:(1,2)(3,4)(12,13,14)/F:m/E:m/CRV:15.6/rA:32nCCCCCCCCNNO-OOOSHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s1s2s5;s3s4s6;;;;s7;s8s11d12d13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s14;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-2.4976,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,5.5126,0;-.1326,4.5126,0;1.8674,4.5126,0;.8674,-3.4976,0;.8674,4.5126,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;1.3674,-2.4976,0;.3674,-2.4976,0;.3674,3.5126,0;1.3674,3.5126,0;1.3004,-3.7476,0;
Duplicates	ChEBI46757_p0;ChEBI46758_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46757_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46757_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46757_p0.sdf