CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32951_s0_p0 (10435)

Formula C₉H₂₀N₂O₅S

MW 268.33

InChIKey GIZQLVPDAOBAFN-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 3

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 -3.53

logP -1.1984

PSA 109.69

MR 69.7444

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.54857

PM7_Total_Energy_ev -3400.76412

PM7_Electronic_Energy_ev -22164.17

PM7_Dipole_Debye 2.86544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.86

PM7_LUMO_Energy_ev 0.63

PM7_COSMO_Area_square_ang 276.14

PM7_COSMO_Volue_cubic_ang 309.13

PM7_Electron_Affinity_ev -0.63

PM7_Ionization_Energy_ev 8.86

PM7_Energy_Gap_ev 9.49

PM7_Global_Hardness_ev 4.745

PM7_Global_Softness_ev 0.2107481559536354

PM7_Chemical_Potential_ev -4.115

PM7_Electronigativity_ev 4.115

PM7_Back_Donation_Energy_ev -1.18625

PM7_Electrophilicity_ev 1.784322971548999

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

SMILES C1CN(CCN1CCO)CC(CS(=O)(=O)O)O

Canonical_SMILES OCCN1CCN(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/h14H

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)/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:1,2,3,4,5,7,6,8,9,10,11,14,15,16,12,13,17/E:(1,2)(3,4)(15,16)/CRV:17.6/rA:37cCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHH/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;s16;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-2.4976,0;.8674,4.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.1326,5.5126,0;1.8674,5.5126,0;.8674,-3.4976,0;-.1326,3.5126,0;.8674,6.5126,0;.8674,5.5126,0;-.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;1.3674,2.5126,0;.3674,2.5126,0;1.3674,-2.4976,0;.3674,-2.4976,0;.3674,4.5126,0;1.3674,4.5126,0;1.3674,3.5126,0;1.3004,-3.7476,0;-.3826,3.0796,0;.4344,6.7626,0;

Duplicates ChEBI32951_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32951_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32951_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32951_s0_p0.sdf

Formula	C₉H₂₀N₂O₅S
MW	268.33
InChIKey	GIZQLVPDAOBAFN-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	3
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	-3.53
logP	-1.1984
PSA	109.69
MR	69.7444
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.54857
PM7_Total_Energy_ev	-3400.76412
PM7_Electronic_Energy_ev	-22164.17
PM7_Dipole_Debye	2.86544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.86
PM7_LUMO_Energy_ev	0.63
PM7_COSMO_Area_square_ang	276.14
PM7_COSMO_Volue_cubic_ang	309.13
PM7_Electron_Affinity_ev	-0.63
PM7_Ionization_Energy_ev	8.86
PM7_Energy_Gap_ev	9.49
PM7_Global_Hardness_ev	4.745
PM7_Global_Softness_ev	0.2107481559536354
PM7_Chemical_Potential_ev	-4.115
PM7_Electronigativity_ev	4.115
PM7_Back_Donation_Energy_ev	-1.18625
PM7_Electrophilicity_ev	1.784322971548999
OPENEYE_Name	(2~{S})-2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid
SMILES	C1CN(CCN1CCO)CC(CS(=O)(=O)O)O
Canonical_SMILES	OCCN1CCN(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/h14H
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)/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:1,2,3,4,5,7,6,8,9,10,11,14,15,16,12,13,17/E:(1,2)(3,4)(15,16)/CRV:17.6/rA:37cCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHH/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;s16;/rC:;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-2.4976,0;.8674,4.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.1326,5.5126,0;1.8674,5.5126,0;.8674,-3.4976,0;-.1326,3.5126,0;.8674,6.5126,0;.8674,5.5126,0;-.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;1.3674,2.5126,0;.3674,2.5126,0;1.3674,-2.4976,0;.3674,-2.4976,0;.3674,4.5126,0;1.3674,4.5126,0;1.3674,3.5126,0;1.3004,-3.7476,0;-.3826,3.0796,0;.4344,6.7626,0;
Duplicates	ChEBI32951_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32951_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32951_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32951_s0_p0.sdf