CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16461_p0 (5661)

Formula C₅H₁₁NO₅S

MW 197.21

InChIKey VHYQDLYSULDZSO-AUDIXQRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.54

logP 0.4086

PSA 112.08

MR 41.2583

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.88964

PM7_Total_Energy_ev -2602.51523

PM7_Electronic_Energy_ev -12857.76945

PM7_Dipole_Debye 3.49121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.798

PM7_LUMO_Energy_ev 0.456

PM7_COSMO_Area_square_ang 210.79

PM7_COSMO_Volue_cubic_ang 214.08

PM7_Electron_Affinity_ev -0.456

PM7_Ionization_Energy_ev 9.798

PM7_Energy_Gap_ev 10.254

PM7_Global_Hardness_ev 5.127

PM7_Global_Softness_ev 0.19504583577140627

PM7_Chemical_Potential_ev -4.671

PM7_Electronigativity_ev 4.671

PM7_Back_Donation_Energy_ev -1.28175

PM7_Electrophilicity_ev 2.127778525453482

OPENEYE_Name (2~{R})-2-(2-sulfoethylamino)propanoic acid

SMILES C(=O)(C(C)NCCS(=O)(=O)O)O

Canonical_SMILES OC(=O)[C@H](NCCS(=O)(=O)O)C

InChI 1/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)/f/h7,9H

InChI_3D 1S/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)/t4-/m1/s1

AuxInfo 1/1/N:2,3,4,5,1,6,7,10,8,9,11,12/E:(7,8)(9,10,11)/F:2,3,4,5,1,6,10,7,11,8,9,12/E:(10,11)/CRV:12.6/rA:23cCCCCCNOOOOOSHHHHHHHHHHH/rB:;;s3;s1s2;s3s5;d1;;;s1;;s4d8d9s11;s2;s2;s2;s3;s3;s4;s4;s5;s6;s10;s11;/rC:;.366,-1.366,0;-2.2321,-.866,0;-3.0981,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-4.4641,-1,0;-3.4641,-2.7321,0;-.5,.866,0;-4.8301,-2.366,0;-3.9641,-1.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.9821,-1.299,0;-2.4821,-.433,0;-3.3481,-.933,0;-2.8481,-1.799,0;-.75,-1.299,0;-1.366,.134,0;-.25,1.299,0;-5.2631,-2.116,0;

Duplicates ChEBI16461_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16461_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16461_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16461_p0.sdf

Formula	C₅H₁₁NO₅S
MW	197.21
InChIKey	VHYQDLYSULDZSO-AUDIXQRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.54
logP	0.4086
PSA	112.08
MR	41.2583
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.88964
PM7_Total_Energy_ev	-2602.51523
PM7_Electronic_Energy_ev	-12857.76945
PM7_Dipole_Debye	3.49121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.798
PM7_LUMO_Energy_ev	0.456
PM7_COSMO_Area_square_ang	210.79
PM7_COSMO_Volue_cubic_ang	214.08
PM7_Electron_Affinity_ev	-0.456
PM7_Ionization_Energy_ev	9.798
PM7_Energy_Gap_ev	10.254
PM7_Global_Hardness_ev	5.127
PM7_Global_Softness_ev	0.19504583577140627
PM7_Chemical_Potential_ev	-4.671
PM7_Electronigativity_ev	4.671
PM7_Back_Donation_Energy_ev	-1.28175
PM7_Electrophilicity_ev	2.127778525453482
OPENEYE_Name	(2~{R})-2-(2-sulfoethylamino)propanoic acid
SMILES	C(=O)(C(C)NCCS(=O)(=O)O)O
Canonical_SMILES	OC(=O)[C@H](NCCS(=O)(=O)O)C
InChI	1/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)/f/h7,9H
InChI_3D	1S/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)/t4-/m1/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7,10,8,9,11,12/E:(7,8)(9,10,11)/F:2,3,4,5,1,6,10,7,11,8,9,12/E:(10,11)/CRV:12.6/rA:23cCCCCCNOOOOOSHHHHHHHHHHH/rB:;;s3;s1s2;s3s5;d1;;;s1;;s4d8d9s11;s2;s2;s2;s3;s3;s4;s4;s5;s6;s10;s11;/rC:;.366,-1.366,0;-2.2321,-.866,0;-3.0981,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-4.4641,-1,0;-3.4641,-2.7321,0;-.5,.866,0;-4.8301,-2.366,0;-3.9641,-1.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.9821,-1.299,0;-2.4821,-.433,0;-3.3481,-.933,0;-2.8481,-1.799,0;-.75,-1.299,0;-1.366,.134,0;-.25,1.299,0;-5.2631,-2.116,0;
Duplicates	ChEBI16461_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16461_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16461_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16461_p0.sdf