CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42298_p0 (13110)

Formula C₉H₂₀N₂O₄S

MW 252.33

InChIKey OWXMKDGYPWMGEB-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 8

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 -2.51

logP -0.1692

PSA 89.46

MR 68.5826

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.62544

PM7_Total_Energy_ev -3105.65841

PM7_Electronic_Energy_ev -19368.51829

PM7_Dipole_Debye 4.10895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.013

PM7_LUMO_Energy_ev 0.674

PM7_COSMO_Area_square_ang 278.03

PM7_COSMO_Volue_cubic_ang 300

PM7_Electron_Affinity_ev -0.674

PM7_Ionization_Energy_ev 9.013

PM7_Energy_Gap_ev 9.687

PM7_Global_Hardness_ev 4.8435

PM7_Global_Softness_ev 0.20646226902033654

PM7_Chemical_Potential_ev -4.1695

PM7_Electronigativity_ev 4.1695

PM7_Back_Donation_Energy_ev -1.210875

PM7_Electrophilicity_ev 1.7946454268607412

OPENEYE_Name 3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid

SMILES C1CN(CCN1CCCS(=O)(=O)O)CCO

Canonical_SMILES OCCN1CCN(CC1)CCCS(=O)(=O)O

InChI 1/C9H20N2O4S/c12-8-7-11-5-3-10(4-6-11)2-1-9-16(13,14)15/h12H,1-9H2,(H,13,14,15)/f/h13H

InChI_3D 1S/C9H20N2O4S/c12-8-7-11-5-3-10(4-6-11)2-1-9-16(13,14)15/h12H,1-9H2,(H,13,14,15)

AuxInfo 1/1/N:5,6,1,2,3,4,7,8,9,10,11,14,12,13,15,16/E:(3,4)(5,6)(13,14,15)/F:5,6,1,2,3,4,7,8,9,10,11,14,15,12,13,16/E:(3,4)(5,6)(14,15)/CRV:16.6/rA:36nCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s7;s5;s1s2s6;s3s4s7;;;s8;;s9d12d13s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-2.4976,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-3.4976,0;.8674,-.4976,0;.8674,1.5126,0;1.8674,-4.4976,0;-.1326,-4.4976,0;.8674,4.5126,0;.8674,-5.4976,0;.8674,-4.4976,0;-.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;1.3674,-2.4976,0;.3674,-2.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,-3.4976,0;.3674,-3.4976,0;.4344,4.7626,0;1.3004,-5.7476,0;

Duplicates ChEBI42298_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42298_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42298_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42298_p0.sdf

Formula	C₉H₂₀N₂O₄S
MW	252.33
InChIKey	OWXMKDGYPWMGEB-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	8
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	-2.51
logP	-0.1692
PSA	89.46
MR	68.5826
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.62544
PM7_Total_Energy_ev	-3105.65841
PM7_Electronic_Energy_ev	-19368.51829
PM7_Dipole_Debye	4.10895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.013
PM7_LUMO_Energy_ev	0.674
PM7_COSMO_Area_square_ang	278.03
PM7_COSMO_Volue_cubic_ang	300
PM7_Electron_Affinity_ev	-0.674
PM7_Ionization_Energy_ev	9.013
PM7_Energy_Gap_ev	9.687
PM7_Global_Hardness_ev	4.8435
PM7_Global_Softness_ev	0.20646226902033654
PM7_Chemical_Potential_ev	-4.1695
PM7_Electronigativity_ev	4.1695
PM7_Back_Donation_Energy_ev	-1.210875
PM7_Electrophilicity_ev	1.7946454268607412
OPENEYE_Name	3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid
SMILES	C1CN(CCN1CCCS(=O)(=O)O)CCO
Canonical_SMILES	OCCN1CCN(CC1)CCCS(=O)(=O)O
InChI	1/C9H20N2O4S/c12-8-7-11-5-3-10(4-6-11)2-1-9-16(13,14)15/h12H,1-9H2,(H,13,14,15)/f/h13H
InChI_3D	1S/C9H20N2O4S/c12-8-7-11-5-3-10(4-6-11)2-1-9-16(13,14)15/h12H,1-9H2,(H,13,14,15)
AuxInfo	1/1/N:5,6,1,2,3,4,7,8,9,10,11,14,12,13,15,16/E:(3,4)(5,6)(13,14,15)/F:5,6,1,2,3,4,7,8,9,10,11,14,15,12,13,16/E:(3,4)(5,6)(14,15)/CRV:16.6/rA:36nCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s7;s5;s1s2s6;s3s4s7;;;s8;;s9d12d13s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-2.4976,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-3.4976,0;.8674,-.4976,0;.8674,1.5126,0;1.8674,-4.4976,0;-.1326,-4.4976,0;.8674,4.5126,0;.8674,-5.4976,0;.8674,-4.4976,0;-.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;1.3674,-2.4976,0;.3674,-2.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,-3.4976,0;.3674,-3.4976,0;.4344,4.7626,0;1.3004,-5.7476,0;
Duplicates	ChEBI42298_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42298_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42298_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42298_p0.sdf