CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32951_s0_p7 (10436)

Formula C₉H₂₀N₂O₅S

MW 268.33

InChIKey GIZQLVPDAOBAFN-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.19

logP -0.9842

PSA 110.89

MR 70.7071

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.10615

PM7_Total_Energy_ev -3400.19472

PM7_Electronic_Energy_ev -22830.2097

PM7_Dipole_Debye 9.89785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.864

PM7_LUMO_Energy_ev -0.095

PM7_COSMO_Area_square_ang 267.25

PM7_COSMO_Volue_cubic_ang 304.49

PM7_Electron_Affinity_ev 0.095

PM7_Ionization_Energy_ev 9.864

PM7_Energy_Gap_ev 9.769

PM7_Global_Hardness_ev 4.8845

PM7_Global_Softness_ev 0.20472924557273006

PM7_Chemical_Potential_ev -4.9795

PM7_Electronigativity_ev 4.9795

PM7_Back_Donation_Energy_ev -1.221125

PM7_Electrophilicity_ev 2.538173840720647

OPENEYE_Name (2~{S})-2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]propane-1-sulfonate

SMILES C1C[NH+](CCN1CCO)CC(CS(=O)(=O)[O-])O

Canonical_SMILES OCCN1CC[NH+](CC1)C[C@@H](CS(=O)(=O)O)O

InChI 1/C9H20N2O5S/c12-6-5-10-1-3-11(4-2-10)7-9(13)8-17(14,15)16/h9,12-13H,1-8H2,(H,14,15,16)/f/h11H

InChI_3D 1S/C9H20N2O5S/c12-6-5-10-1-3-11(4-2-10)7-9(13)8-17(14,15)16/h9,12-13H,1-8H2,(H,14,15,16)/p+1/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,10,11,14,15,12,13,16,17/E:(1,2)(3,4)(14,15,16)/F:m/E:m/CRV:17.6/rA:37cCCCCCCCCCNN+OOOOO-SHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;;s6s8;s1s2s5;s3s4s6;;;s7;s9;;s8d12d13s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s14;s15;s11;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-2.4976,0;-1.5486,4.3806,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-2.9576,4.5012,0;-1.428,5.7897,0;.8674,-3.4976,0;-1.6691,2.9716,0;-2.8371,5.9102,0;-2.1928,5.1454,0;-.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;1.3674,-2.4976,0;.3674,-2.4976,0;-1.931,4.0585,0;-1.1662,4.7027,0;-.5219,3.9379,0;1.3004,-3.7476,0;-1.5814,2.4793,0;1.1895,1.895,0;

Duplicates ChEBI32951_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32951_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32951_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32951_s0_p7.sdf

Formula	C₉H₂₀N₂O₅S
MW	268.33
InChIKey	GIZQLVPDAOBAFN-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.19
logP	-0.9842
PSA	110.89
MR	70.7071
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.10615
PM7_Total_Energy_ev	-3400.19472
PM7_Electronic_Energy_ev	-22830.2097
PM7_Dipole_Debye	9.89785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.864
PM7_LUMO_Energy_ev	-0.095
PM7_COSMO_Area_square_ang	267.25
PM7_COSMO_Volue_cubic_ang	304.49
PM7_Electron_Affinity_ev	0.095
PM7_Ionization_Energy_ev	9.864
PM7_Energy_Gap_ev	9.769
PM7_Global_Hardness_ev	4.8845
PM7_Global_Softness_ev	0.20472924557273006
PM7_Chemical_Potential_ev	-4.9795
PM7_Electronigativity_ev	4.9795
PM7_Back_Donation_Energy_ev	-1.221125
PM7_Electrophilicity_ev	2.538173840720647
OPENEYE_Name	(2~{S})-2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]propane-1-sulfonate
SMILES	C1C[NH+](CCN1CCO)CC(CS(=O)(=O)[O-])O
Canonical_SMILES	OCCN1CC[NH+](CC1)C[C@@H](CS(=O)(=O)O)O
InChI	1/C9H20N2O5S/c12-6-5-10-1-3-11(4-2-10)7-9(13)8-17(14,15)16/h9,12-13H,1-8H2,(H,14,15,16)/f/h11H
InChI_3D	1S/C9H20N2O5S/c12-6-5-10-1-3-11(4-2-10)7-9(13)8-17(14,15)16/h9,12-13H,1-8H2,(H,14,15,16)/p+1/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,10,11,14,15,12,13,16,17/E:(1,2)(3,4)(14,15,16)/F:m/E:m/CRV:17.6/rA:37cCCCCCCCCCNN+OOOOO-SHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;;s6s8;s1s2s5;s3s4s6;;;s7;s9;;s8d12d13s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s14;s15;s11;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-2.4976,0;-1.5486,4.3806,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-2.9576,4.5012,0;-1.428,5.7897,0;.8674,-3.4976,0;-1.6691,2.9716,0;-2.8371,5.9102,0;-2.1928,5.1454,0;-.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;1.3674,-2.4976,0;.3674,-2.4976,0;-1.931,4.0585,0;-1.1662,4.7027,0;-.5219,3.9379,0;1.3004,-3.7476,0;-1.5814,2.4793,0;1.1895,1.895,0;
Duplicates	ChEBI32951_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32951_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32951_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32951_s0_p7.sdf