CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16461_p7 (5662)

Formula C₅H₁₀NO₅S

MW 196.2

InChIKey VHYQDLYSULDZSO-BMYQLDNMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.83

logP -1.0085

PSA 116.66

MR 42.516

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.00752

PM7_Total_Energy_ev -2590.85416

PM7_Electronic_Energy_ev -12625.89159

PM7_Dipole_Debye 4.76549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.709

PM7_LUMO_Energy_ev 3.099

PM7_COSMO_Area_square_ang 206.03

PM7_COSMO_Volue_cubic_ang 207.14

PM7_Electron_Affinity_ev -3.099

PM7_Ionization_Energy_ev 6.709

PM7_Energy_Gap_ev 9.808

PM7_Global_Hardness_ev 4.904

PM7_Global_Softness_ev 0.2039151712887439

PM7_Chemical_Potential_ev -1.805

PM7_Electronigativity_ev 1.805

PM7_Back_Donation_Energy_ev -1.226

PM7_Electrophilicity_ev 0.3321803629690049

OPENEYE_Name (2~{R})-2-(2-sulfonatoethylammonio)propanoate

SMILES C(=O)(C(C)[NH2+]CCS(=O)(=O)[O-])[O-]

Canonical_SMILES OC(=O)[C@H]([NH2+]CCS(=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)/p-1/fC5H10NO5S/h6H/q-1

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)/p+1/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:m/E:m/CRV:12.6/rA:22cCCCCCN+OOOO-O-SHHHHHHHHHH/rB:;;s3;s1s2;s3s5;d1;;;s1;;s4d8d9s11;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;/rC:;.366,-1.366,0;-2.2321,.134,0;-3.0981,.634,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-4.4641,.2679,0;-3.4641,2,0;-.5,.866,0;-4.8301,1.634,0;-3.9641,1.134,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.9821,.567,0;-2.4821,-.299,0;-3.3481,.201,0;-2.8481,1.067,0;-.75,-1.299,0;-1.116,.067,0;-1.616,-.799,0;

Duplicates ChEBI16461_p7;ChEBI57779

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16461_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16461_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16461_p7.sdf

Formula	C₅H₁₀NO₅S
MW	196.2
InChIKey	VHYQDLYSULDZSO-BMYQLDNMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.83
logP	-1.0085
PSA	116.66
MR	42.516
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.00752
PM7_Total_Energy_ev	-2590.85416
PM7_Electronic_Energy_ev	-12625.89159
PM7_Dipole_Debye	4.76549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.709
PM7_LUMO_Energy_ev	3.099
PM7_COSMO_Area_square_ang	206.03
PM7_COSMO_Volue_cubic_ang	207.14
PM7_Electron_Affinity_ev	-3.099
PM7_Ionization_Energy_ev	6.709
PM7_Energy_Gap_ev	9.808
PM7_Global_Hardness_ev	4.904
PM7_Global_Softness_ev	0.2039151712887439
PM7_Chemical_Potential_ev	-1.805
PM7_Electronigativity_ev	1.805
PM7_Back_Donation_Energy_ev	-1.226
PM7_Electrophilicity_ev	0.3321803629690049
OPENEYE_Name	(2~{R})-2-(2-sulfonatoethylammonio)propanoate
SMILES	C(=O)(C(C)[NH2+]CCS(=O)(=O)[O-])[O-]
Canonical_SMILES	OC(=O)[C@H]([NH2+]CCS(=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)/p-1/fC5H10NO5S/h6H/q-1
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)/p+1/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:m/E:m/CRV:12.6/rA:22cCCCCCN+OOOO-O-SHHHHHHHHHH/rB:;;s3;s1s2;s3s5;d1;;;s1;;s4d8d9s11;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;/rC:;.366,-1.366,0;-2.2321,.134,0;-3.0981,.634,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-4.4641,.2679,0;-3.4641,2,0;-.5,.866,0;-4.8301,1.634,0;-3.9641,1.134,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.9821,.567,0;-2.4821,-.299,0;-3.3481,.201,0;-2.8481,1.067,0;-.75,-1.299,0;-1.116,.067,0;-1.616,-.799,0;
Duplicates	ChEBI16461_p7;ChEBI57779
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16461_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16461_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16461_p7.sdf