CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194347 (107599)

Formula C₆H₁₀NO₃S

MW 176.21

InChIKey RYGLCORNOFFGTB-XTFLNAHONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.16

logP 0.3296

PSA 91.7

MR 43.3205

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.58476

PM7_Total_Energy_ev -2123.62724

PM7_Electronic_Energy_ev -10385.63026

PM7_Dipole_Debye 8.60844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.078

PM7_LUMO_Energy_ev 3.409

PM7_COSMO_Area_square_ang 202.21

PM7_COSMO_Volue_cubic_ang 208.78

PM7_Electron_Affinity_ev -3.409

PM7_Ionization_Energy_ev 5.078

PM7_Energy_Gap_ev 8.487

PM7_Global_Hardness_ev 4.2435

PM7_Global_Softness_ev 0.23565453045834805

PM7_Chemical_Potential_ev -0.8345

PM7_Electronigativity_ev 0.8345

PM7_Back_Donation_Energy_ev -1.060875

PM7_Electrophilicity_ev 0.08205375868976081

OPENEYE_Name (2~{R})-2-acetamido-3-methylsulfanyl-propanoate

SMILES C(=O)(C)NC(C(=O)[O-])CSC

Canonical_SMILES CSC[C@@H](C(=O)O)NC(=O)C

InChI 1/C6H11NO3S/c1-4(8)7-5(3-11-2)6(9)10/h5H,3H2,1-2H3,(H,7,8)(H,9,10)/p-1/fC6H10NO3S/h7H/q-1

InChI_3D 1S/C6H11NO3S/c1-4(8)7-5(3-11-2)6(9)10/h5H,3H2,1-2H3,(H,7,8)(H,9,10)/t5-/m0/s1

AuxInfo 1/1/N:3,4,5,1,6,2,7,9,8,10,11/E:(9,10)/F:m/E:m/rA:21cCCCCCCNO-OOSHHHHHHHHHH/rB:;s1;;;s2s5;s1s6;s2;d1;d2;s4s5;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;/rC:;-.866,2.2321,0;-.5,-.866,0;2.5981,.2321,0;.866,1.2321,0;0,1.7321,0;-.5,.866,0;-.866,3.2321,0;1,0,0;-1.7321,1.7321,0;1.7321,.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;2.8481,.6651,0;2.3481,-.201,0;3.0311,-.0179,0;.616,.799,0;1.116,1.6651,0;.25,2.1651,0;-1,.866,0;

Duplicates ChEBI194347

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194347.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194347.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194347.sdf

Formula	C₆H₁₀NO₃S
MW	176.21
InChIKey	RYGLCORNOFFGTB-XTFLNAHONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.16
logP	0.3296
PSA	91.7
MR	43.3205
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.58476
PM7_Total_Energy_ev	-2123.62724
PM7_Electronic_Energy_ev	-10385.63026
PM7_Dipole_Debye	8.60844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.078
PM7_LUMO_Energy_ev	3.409
PM7_COSMO_Area_square_ang	202.21
PM7_COSMO_Volue_cubic_ang	208.78
PM7_Electron_Affinity_ev	-3.409
PM7_Ionization_Energy_ev	5.078
PM7_Energy_Gap_ev	8.487
PM7_Global_Hardness_ev	4.2435
PM7_Global_Softness_ev	0.23565453045834805
PM7_Chemical_Potential_ev	-0.8345
PM7_Electronigativity_ev	0.8345
PM7_Back_Donation_Energy_ev	-1.060875
PM7_Electrophilicity_ev	0.08205375868976081
OPENEYE_Name	(2~{R})-2-acetamido-3-methylsulfanyl-propanoate
SMILES	C(=O)(C)NC(C(=O)[O-])CSC
Canonical_SMILES	CSC[C@@H](C(=O)O)NC(=O)C
InChI	1/C6H11NO3S/c1-4(8)7-5(3-11-2)6(9)10/h5H,3H2,1-2H3,(H,7,8)(H,9,10)/p-1/fC6H10NO3S/h7H/q-1
InChI_3D	1S/C6H11NO3S/c1-4(8)7-5(3-11-2)6(9)10/h5H,3H2,1-2H3,(H,7,8)(H,9,10)/t5-/m0/s1
AuxInfo	1/1/N:3,4,5,1,6,2,7,9,8,10,11/E:(9,10)/F:m/E:m/rA:21cCCCCCCNO-OOSHHHHHHHHHH/rB:;s1;;;s2s5;s1s6;s2;d1;d2;s4s5;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;/rC:;-.866,2.2321,0;-.5,-.866,0;2.5981,.2321,0;.866,1.2321,0;0,1.7321,0;-.5,.866,0;-.866,3.2321,0;1,0,0;-1.7321,1.7321,0;1.7321,.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;2.8481,.6651,0;2.3481,-.201,0;3.0311,-.0179,0;.616,.799,0;1.116,1.6651,0;.25,2.1651,0;-1,.866,0;
Duplicates	ChEBI194347
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194347.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194347.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194347.sdf