CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39034_p7 (12606)

Formula C₈H₁₇N₂O₆S₂

MW 301.35

InChIKey IHPYMWDTONKSCO-FUXWNAIHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.21

logP 0.6312

PSA 133.18

MR 74.1123

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.98568

PM7_Total_Energy_ev -3710.67253

PM7_Electronic_Energy_ev -22934.696

PM7_Dipole_Debye 7.465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.538

PM7_LUMO_Energy_ev 1.115

PM7_COSMO_Area_square_ang 291

PM7_COSMO_Volue_cubic_ang 317.56

PM7_Electron_Affinity_ev -1.115

PM7_Ionization_Energy_ev 6.538

PM7_Energy_Gap_ev 7.653

PM7_Global_Hardness_ev 3.8265

PM7_Global_Softness_ev 0.2613354240167255

PM7_Chemical_Potential_ev -2.7115

PM7_Electronigativity_ev 2.7115

PM7_Back_Donation_Energy_ev -0.956625

PM7_Electrophilicity_ev 0.9606993662615968

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

SMILES C1C[NH+](CCN1CCS(=O)(=O)[O-])CCS(=O)(=O)[O-]

Canonical_SMILES OS(=O)(=O)CCN1CC[NH+](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-1/fC8H17N2O6S2/h9H/q-1

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)/p+1

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:2,1,4,3,6,5,8,7,10,9,12,15,16,11,13,14,18,17/E:(1,3)(2,4)(11,12,13)(14,15,16)/CRV:17.6,18.6/rA:35nCCCCCCCCNN+O-O-OOOOSSHHHHHHHHHHHHHHHHH/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;s10;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-2.4976,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.4976,0;-2.1928,5.1454,0;1.8674,-3.4976,0;-.1326,-3.4976,0;-2.3134,3.7364,0;-.7838,5.0249,0;.8674,-3.4976,0;-1.5486,4.3806,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;1.3674,-2.4976,0;.3674,-2.4976,0;-1.2867,3.2937,0;-.5219,3.9379,0;1.1895,1.895,0;

Duplicates ChEBI39034_p7;ChEBI44933_p7;ChEBI63055_m1_p7;ChEBI63077_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39034_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39034_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39034_p7.sdf

Formula	C₈H₁₇N₂O₆S₂
MW	301.35
InChIKey	IHPYMWDTONKSCO-FUXWNAIHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.21
logP	0.6312
PSA	133.18
MR	74.1123
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.98568
PM7_Total_Energy_ev	-3710.67253
PM7_Electronic_Energy_ev	-22934.696
PM7_Dipole_Debye	7.465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.538
PM7_LUMO_Energy_ev	1.115
PM7_COSMO_Area_square_ang	291
PM7_COSMO_Volue_cubic_ang	317.56
PM7_Electron_Affinity_ev	-1.115
PM7_Ionization_Energy_ev	6.538
PM7_Energy_Gap_ev	7.653
PM7_Global_Hardness_ev	3.8265
PM7_Global_Softness_ev	0.2613354240167255
PM7_Chemical_Potential_ev	-2.7115
PM7_Electronigativity_ev	2.7115
PM7_Back_Donation_Energy_ev	-0.956625
PM7_Electrophilicity_ev	0.9606993662615968
OPENEYE_Name	2-[4-(2-sulfonatoethyl)piperazin-1-ium-1-yl]ethanesulfonate
SMILES	C1C[NH+](CCN1CCS(=O)(=O)[O-])CCS(=O)(=O)[O-]
Canonical_SMILES	OS(=O)(=O)CCN1CC[NH+](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-1/fC8H17N2O6S2/h9H/q-1
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)/p+1
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:2,1,4,3,6,5,8,7,10,9,12,15,16,11,13,14,18,17/E:(1,3)(2,4)(11,12,13)(14,15,16)/CRV:17.6,18.6/rA:35nCCCCCCCCNN+O-O-OOOOSSHHHHHHHHHHHHHHHHH/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;s10;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-2.4976,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.4976,0;-2.1928,5.1454,0;1.8674,-3.4976,0;-.1326,-3.4976,0;-2.3134,3.7364,0;-.7838,5.0249,0;.8674,-3.4976,0;-1.5486,4.3806,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;1.3674,-2.4976,0;.3674,-2.4976,0;-1.2867,3.2937,0;-.5219,3.9379,0;1.1895,1.895,0;
Duplicates	ChEBI39034_p7;ChEBI44933_p7;ChEBI63055_m1_p7;ChEBI63077_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39034_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39034_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39034_p7.sdf