CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17016_s0_p0 (6078)

Formula C₅H₁₁NO₃S

MW 165.21

InChIKey QEFRNWWLZKMPFJ-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -4.93

logP 0.7329

PSA 99.6

MR 38.9057

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.16062

PM7_Total_Energy_ev -2011.49263

PM7_Electronic_Energy_ev -9428.15885

PM7_Dipole_Debye 3.08328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.746

PM7_LUMO_Energy_ev 0.273

PM7_COSMO_Area_square_ang 193.75

PM7_COSMO_Volue_cubic_ang 194.24

PM7_Electron_Affinity_ev -0.273

PM7_Ionization_Energy_ev 8.746

PM7_Energy_Gap_ev 9.019

PM7_Global_Hardness_ev 4.5095

PM7_Global_Softness_ev 0.22175407473112319

PM7_Chemical_Potential_ev -4.2365

PM7_Electronigativity_ev 4.2365

PM7_Back_Donation_Energy_ev -1.127375

PM7_Electrophilicity_ev 1.990013554717818

OPENEYE_Name (2~{S})-2-amino-4-[(~{S})-methylsulfinyl]butanoic acid

SMILES C(=O)(C(CCS(=O)C)N)O

Canonical_SMILES C[S@](=O)CC[C@@H](C(=O)O)N

InChI 1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/f/h7H

InChI_3D 1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,6,7,9,8,10/E:(7,8)/F:2,3,4,5,1,6,9,7,8,10/rA:21cCCCCCNOOOSHHHHHHHHHHH/rB:;;s3;s1s3;s5;d1;;s1;s2s4d8;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s9;/rC:;2.0981,-3.366,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;2.9641,-1.866,0;-.5,.866,0;2.0981,-2.366,0;2.5981,-3.366,0;1.5981,-3.366,0;2.0981,-3.866,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;

Duplicates ChEBI17016_s0_p0;ChEBI49031_p0;ChEBI49032_p0;ChEBI49033_s0_p0;ChEBI49034_s0_p0;ChEBI49035_p0;ChEBI49036_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17016_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17016_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17016_s0_p0.sdf

Formula	C₅H₁₁NO₃S
MW	165.21
InChIKey	QEFRNWWLZKMPFJ-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-4.93
logP	0.7329
PSA	99.6
MR	38.9057
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.16062
PM7_Total_Energy_ev	-2011.49263
PM7_Electronic_Energy_ev	-9428.15885
PM7_Dipole_Debye	3.08328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.746
PM7_LUMO_Energy_ev	0.273
PM7_COSMO_Area_square_ang	193.75
PM7_COSMO_Volue_cubic_ang	194.24
PM7_Electron_Affinity_ev	-0.273
PM7_Ionization_Energy_ev	8.746
PM7_Energy_Gap_ev	9.019
PM7_Global_Hardness_ev	4.5095
PM7_Global_Softness_ev	0.22175407473112319
PM7_Chemical_Potential_ev	-4.2365
PM7_Electronigativity_ev	4.2365
PM7_Back_Donation_Energy_ev	-1.127375
PM7_Electrophilicity_ev	1.990013554717818
OPENEYE_Name	(2~{S})-2-amino-4-[(~{S})-methylsulfinyl]butanoic acid
SMILES	C(=O)(C(CCS(=O)C)N)O
Canonical_SMILES	C[S@](=O)CC[C@@H](C(=O)O)N
InChI	1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/f/h7H
InChI_3D	1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7,9,8,10/E:(7,8)/F:2,3,4,5,1,6,9,7,8,10/rA:21cCCCCCNOOOSHHHHHHHHHHH/rB:;;s3;s1s3;s5;d1;;s1;s2s4d8;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s9;/rC:;2.0981,-3.366,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;2.9641,-1.866,0;-.5,.866,0;2.0981,-2.366,0;2.5981,-3.366,0;1.5981,-3.366,0;2.0981,-3.866,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;
Duplicates	ChEBI17016_s0_p0;ChEBI49031_p0;ChEBI49032_p0;ChEBI49033_s0_p0;ChEBI49034_s0_p0;ChEBI49035_p0;ChEBI49036_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17016_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17016_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17016_s0_p0.sdf