CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16872_p0 (13169)

Formula C₈H₁₈N₂O₄S

MW 238.3

InChIKey JKMHFZQWWAIEOD-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3

logP -0.5593

PSA 89.46

MR 63.7756

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.45833

PM7_Total_Energy_ev -2955.66466

PM7_Electronic_Energy_ev -17562.27557

PM7_Dipole_Debye 2.73331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.055

PM7_LUMO_Energy_ev 0.476

PM7_COSMO_Area_square_ang 261.35

PM7_COSMO_Volue_cubic_ang 275.37

PM7_Electron_Affinity_ev -0.476

PM7_Ionization_Energy_ev 9.055

PM7_Energy_Gap_ev 9.531

PM7_Global_Hardness_ev 4.7655

PM7_Global_Softness_ev 0.20984156961494072

PM7_Chemical_Potential_ev -4.2895

PM7_Electronigativity_ev 4.2895

PM7_Back_Donation_Energy_ev -1.191375

PM7_Electrophilicity_ev 1.9305225317385375

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

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)/f/h12H

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:1,2,3,4,5,6,7,8,9,10,13,11,12,14,15/E:(1,2)(3,4)(12,13,14)/F:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15/E:(1,2)(3,4)(13,14)/CRV:15.6/rA:33nCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s1s2s5;s3s4s6;;;s7;;s8d11d12s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;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;-.1326,4.5126,0;1.8674,4.5126,0;.8674,-3.4976,0;.8674,5.5126,0;.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;.4344,5.7626,0;

Duplicates DB16872_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16872_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16872_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16872_p0.sdf

Formula	C₈H₁₈N₂O₄S
MW	238.3
InChIKey	JKMHFZQWWAIEOD-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3
logP	-0.5593
PSA	89.46
MR	63.7756
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.45833
PM7_Total_Energy_ev	-2955.66466
PM7_Electronic_Energy_ev	-17562.27557
PM7_Dipole_Debye	2.73331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.055
PM7_LUMO_Energy_ev	0.476
PM7_COSMO_Area_square_ang	261.35
PM7_COSMO_Volue_cubic_ang	275.37
PM7_Electron_Affinity_ev	-0.476
PM7_Ionization_Energy_ev	9.055
PM7_Energy_Gap_ev	9.531
PM7_Global_Hardness_ev	4.7655
PM7_Global_Softness_ev	0.20984156961494072
PM7_Chemical_Potential_ev	-4.2895
PM7_Electronigativity_ev	4.2895
PM7_Back_Donation_Energy_ev	-1.191375
PM7_Electrophilicity_ev	1.9305225317385375
OPENEYE_Name	2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
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)/f/h12H
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:1,2,3,4,5,6,7,8,9,10,13,11,12,14,15/E:(1,2)(3,4)(12,13,14)/F:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15/E:(1,2)(3,4)(13,14)/CRV:15.6/rA:33nCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s1s2s5;s3s4s6;;;s7;;s8d11d12s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;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;-.1326,4.5126,0;1.8674,4.5126,0;.8674,-3.4976,0;.8674,5.5126,0;.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;.4344,5.7626,0;
Duplicates	DB16872_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16872_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16872_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16872_p0.sdf