CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44933_p0 (13458)

Formula C₈H₁₈N₂O₆S₂

MW 302.36

InChIKey IHPYMWDTONKSCO-YWZGMMCPNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.88

logP 0.417

PSA 131.98

MR 73.1496

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.87951

PM7_Total_Energy_ev -3723.31036

PM7_Electronic_Energy_ev -22952.58201

PM7_Dipole_Debye 3.98476

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.255

PM7_LUMO_Energy_ev 0.408

PM7_COSMO_Area_square_ang 300.24

PM7_COSMO_Volue_cubic_ang 322.63

PM7_Electron_Affinity_ev -0.408

PM7_Ionization_Energy_ev 9.255

PM7_Energy_Gap_ev 9.663

PM7_Global_Hardness_ev 4.8315

PM7_Global_Softness_ev 0.2069750595053296

PM7_Chemical_Potential_ev -4.4235

PM7_Electronigativity_ev 4.4235

PM7_Back_Donation_Energy_ev -1.207875

PM7_Electrophilicity_ev 2.0249769481527475

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

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)/f/h11,14H

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:1,2,3,4,5,6,7,8,9,10,11,12,15,13,14,16,17,18/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,15,11,12,16,13,14,17,18/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,14)(12,13,15,16)(17,18)/CRV:17.6,18.6/rA:36nCCCCCCCCNNOOOOOOSSHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;s5;s6;s1s3s5;s2s4s6;;;;;;;s7d11d12s15;s8d13d14s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s15;s16;/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;1.8674,-3.4976,0;-.1326,-3.4976,0;-.1326,4.5126,0;1.8674,4.5126,0;.8674,-4.4976,0;.8674,5.5126,0;.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;1.3004,-4.7476,0;.4344,5.7626,0;

Duplicates ChEBI44933_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44933_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44933_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44933_p0.sdf

Formula	C₈H₁₈N₂O₆S₂
MW	302.36
InChIKey	IHPYMWDTONKSCO-YWZGMMCPNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.88
logP	0.417
PSA	131.98
MR	73.1496
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.87951
PM7_Total_Energy_ev	-3723.31036
PM7_Electronic_Energy_ev	-22952.58201
PM7_Dipole_Debye	3.98476
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.255
PM7_LUMO_Energy_ev	0.408
PM7_COSMO_Area_square_ang	300.24
PM7_COSMO_Volue_cubic_ang	322.63
PM7_Electron_Affinity_ev	-0.408
PM7_Ionization_Energy_ev	9.255
PM7_Energy_Gap_ev	9.663
PM7_Global_Hardness_ev	4.8315
PM7_Global_Softness_ev	0.2069750595053296
PM7_Chemical_Potential_ev	-4.4235
PM7_Electronigativity_ev	4.4235
PM7_Back_Donation_Energy_ev	-1.207875
PM7_Electrophilicity_ev	2.0249769481527475
OPENEYE_Name	2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonic acid
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)/f/h11,14H
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:1,2,3,4,5,6,7,8,9,10,11,12,15,13,14,16,17,18/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,15,11,12,16,13,14,17,18/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,14)(12,13,15,16)(17,18)/CRV:17.6,18.6/rA:36nCCCCCCCCNNOOOOOOSSHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;s5;s6;s1s3s5;s2s4s6;;;;;;;s7d11d12s15;s8d13d14s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s15;s16;/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;1.8674,-3.4976,0;-.1326,-3.4976,0;-.1326,4.5126,0;1.8674,4.5126,0;.8674,-4.4976,0;.8674,5.5126,0;.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;1.3004,-4.7476,0;.4344,5.7626,0;
Duplicates	ChEBI44933_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44933_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44933_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44933_p0.sdf