CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39034_p0 (12605)

Formula C₈H₁₆N₂O₆S₂

MW 300.34

InChIKey IHPYMWDTONKSCO-JZFZBEKQNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.21

logP 0.417

PSA 131.98

MR 73.1496

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.09503

PM7_Total_Energy_ev -3698.66373

PM7_Electronic_Energy_ev -22417.80521

PM7_Dipole_Debye 2.41376

PM7_Point_Group C2

PM7_HOMO_Energy_ev -3.928

PM7_LUMO_Energy_ev 7.38

PM7_COSMO_Area_square_ang 292.2

PM7_COSMO_Volue_cubic_ang 315.41

PM7_Electron_Affinity_ev -7.38

PM7_Ionization_Energy_ev 3.928

PM7_Energy_Gap_ev 11.308

PM7_Global_Hardness_ev 5.654

PM7_Global_Softness_ev 0.17686593562079944

PM7_Chemical_Potential_ev 1.726

PM7_Electronigativity_ev -1.726

PM7_Back_Donation_Energy_ev -1.4135

PM7_Electrophilicity_ev 0.2634485320127343

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

SMILES C1CN(CCN1CCS(=O)(=O)[O-])CCS(=O)(=O)[O-]

Canonical_SMILES OS(=O)(=O)CCN1CCN(CC1)CCS(=O)(=O)O

InChI 1/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)/p-2/fC8H16N2O6S2/q-2

InChI_3D 1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,14,12,15,16,17,18/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)/gE:(1,2)/F:m/E:m/CRV:17.6,18.6/rA:34nCCCCCCCCNNO-O-OOOOSSHHHHHHHHHHHHHHHH/rB:s1;;s3;;;s5;s6;s1s3s5;s2s4s6;;;;;;;s7s11d13d14;s8s12d15d16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;0,1.0051,0;1.7348,0,0;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,-4.4976,0;.8674,5.5126,0;1.8674,-3.4976,0;-.1326,-3.4976,0;-.1326,4.5126,0;1.8674,4.5126,0;.8674,-3.4976,0;.8674,4.5126,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;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;

Duplicates ChEBI39034_p0;ChEBI63055_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39034_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39034_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39034_p0.sdf

Formula	C₈H₁₆N₂O₆S₂
MW	300.34
InChIKey	IHPYMWDTONKSCO-JZFZBEKQNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.21
logP	0.417
PSA	131.98
MR	73.1496
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.09503
PM7_Total_Energy_ev	-3698.66373
PM7_Electronic_Energy_ev	-22417.80521
PM7_Dipole_Debye	2.41376
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-3.928
PM7_LUMO_Energy_ev	7.38
PM7_COSMO_Area_square_ang	292.2
PM7_COSMO_Volue_cubic_ang	315.41
PM7_Electron_Affinity_ev	-7.38
PM7_Ionization_Energy_ev	3.928
PM7_Energy_Gap_ev	11.308
PM7_Global_Hardness_ev	5.654
PM7_Global_Softness_ev	0.17686593562079944
PM7_Chemical_Potential_ev	1.726
PM7_Electronigativity_ev	-1.726
PM7_Back_Donation_Energy_ev	-1.4135
PM7_Electrophilicity_ev	0.2634485320127343
OPENEYE_Name	2-[4-(2-sulfonatoethyl)piperazin-1-yl]ethanesulfonate
SMILES	C1CN(CCN1CCS(=O)(=O)[O-])CCS(=O)(=O)[O-]
Canonical_SMILES	OS(=O)(=O)CCN1CCN(CC1)CCS(=O)(=O)O
InChI	1/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)/p-2/fC8H16N2O6S2/q-2
InChI_3D	1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,14,12,15,16,17,18/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)/gE:(1,2)/F:m/E:m/CRV:17.6,18.6/rA:34nCCCCCCCCNNO-O-OOOOSSHHHHHHHHHHHHHHHH/rB:s1;;s3;;;s5;s6;s1s3s5;s2s4s6;;;;;;;s7s11d13d14;s8s12d15d16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;0,1.0051,0;1.7348,0,0;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,-4.4976,0;.8674,5.5126,0;1.8674,-3.4976,0;-.1326,-3.4976,0;-.1326,4.5126,0;1.8674,4.5126,0;.8674,-3.4976,0;.8674,4.5126,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;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;
Duplicates	ChEBI39034_p0;ChEBI63055_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39034_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39034_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39034_p0.sdf