CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46755 (13686)

Formula C₈H₁₈N₂O₄S

MW 238.3

InChIKey JKMHFZQWWAIEOD-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

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 -3.67

logP -0.3451

PSA 90.66

MR 64.7383

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.64097

PM7_Total_Energy_ev -2953.33004

PM7_Electronic_Energy_ev -18002.64439

PM7_Dipole_Debye 33.42653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.919

PM7_LUMO_Energy_ev -1.745

PM7_COSMO_Area_square_ang 254.15

PM7_COSMO_Volue_cubic_ang 274.14

PM7_Electron_Affinity_ev 1.745

PM7_Ionization_Energy_ev 7.919

PM7_Energy_Gap_ev 6.174

PM7_Global_Hardness_ev 3.087

PM7_Global_Softness_ev 0.32393909944930355

PM7_Chemical_Potential_ev -4.832

PM7_Electronigativity_ev 4.832

PM7_Back_Donation_Energy_ev -0.77175

PM7_Electrophilicity_ev 3.781701328150308

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

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

Canonical_SMILES OCC[NH+]1CCN(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/h9H

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)/p+1

AuxInfo 1/1/N:3,4,1,2,6,5,7,8,10,9,14,11,12,13,15/E:(1,2)(3,4)(12,13,14)/F:m/E:m/CRV:15.6/rA:33nCCCCCCCCNN+O-OOOSHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s6;s5;s1s2s5;s3s4s6;;;;s7;s8s11d12d13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s14;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.2601,2.851,0;-.9043,3.6158,0;.8674,-2.4976,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.4976,0;1.8674,-3.4976,0;-.1326,-3.4976,0;-1.5486,4.3806,0;.8674,-3.4976,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;1.3674,-2.4976,0;.3674,-2.4976,0;1.1895,1.895,0;-2.0408,4.2928,0;

Duplicates ChEBI46755

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46755.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46755.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46755.sdf

Formula	C₈H₁₈N₂O₄S
MW	238.3
InChIKey	JKMHFZQWWAIEOD-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
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	-3.67
logP	-0.3451
PSA	90.66
MR	64.7383
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.64097
PM7_Total_Energy_ev	-2953.33004
PM7_Electronic_Energy_ev	-18002.64439
PM7_Dipole_Debye	33.42653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.919
PM7_LUMO_Energy_ev	-1.745
PM7_COSMO_Area_square_ang	254.15
PM7_COSMO_Volue_cubic_ang	274.14
PM7_Electron_Affinity_ev	1.745
PM7_Ionization_Energy_ev	7.919
PM7_Energy_Gap_ev	6.174
PM7_Global_Hardness_ev	3.087
PM7_Global_Softness_ev	0.32393909944930355
PM7_Chemical_Potential_ev	-4.832
PM7_Electronigativity_ev	4.832
PM7_Back_Donation_Energy_ev	-0.77175
PM7_Electrophilicity_ev	3.781701328150308
OPENEYE_Name	2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate
SMILES	C1C[NH+](CCN1CCS(=O)(=O)[O-])CCO
Canonical_SMILES	OCC[NH+]1CCN(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/h9H
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)/p+1
AuxInfo	1/1/N:3,4,1,2,6,5,7,8,10,9,14,11,12,13,15/E:(1,2)(3,4)(12,13,14)/F:m/E:m/CRV:15.6/rA:33nCCCCCCCCNN+O-OOOSHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s6;s5;s1s2s5;s3s4s6;;;;s7;s8s11d12d13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s14;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.2601,2.851,0;-.9043,3.6158,0;.8674,-2.4976,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.4976,0;1.8674,-3.4976,0;-.1326,-3.4976,0;-1.5486,4.3806,0;.8674,-3.4976,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;1.3674,-2.4976,0;.3674,-2.4976,0;1.1895,1.895,0;-2.0408,4.2928,0;
Duplicates	ChEBI46755
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46755.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46755.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46755.sdf