CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194359 (107607)

Formula C₆H₁₁NO₃S

MW 177.22

InChIKey RYGLCORNOFFGTB-AUDIXQRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.87

logP 0.3296

PSA 91.7

MR 43.3205

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.14673

PM7_Total_Energy_ev -2135.24624

PM7_Electronic_Energy_ev -10684.76987

PM7_Dipole_Debye 2.30782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.698

PM7_LUMO_Energy_ev -0.111

PM7_COSMO_Area_square_ang 203.92

PM7_COSMO_Volue_cubic_ang 209.03

PM7_Electron_Affinity_ev 0.111

PM7_Ionization_Energy_ev 8.698

PM7_Energy_Gap_ev 8.587

PM7_Global_Hardness_ev 4.2935

PM7_Global_Softness_ev 0.232910213112845

PM7_Chemical_Potential_ev -4.4045

PM7_Electronigativity_ev 4.4045

PM7_Back_Donation_Energy_ev -1.073375

PM7_Electrophilicity_ev 2.2591848433678816

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

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)/f/h7,9H

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:3,4,5,1,6,2,7,8,9,10,11/E:(9,10)/F:3,4,5,1,6,2,7,8,10,9,11/rA:22cCCCCCCNOOOSHHHHHHHHHHH/rB:;s1;;;s2s5;s1s6;d1;d2;s2;s4s5;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;s10;/rC:;-.866,2.2321,0;-.5,-.866,0;2.5981,.2321,0;.866,1.2321,0;0,1.7321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;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;-1.299,3.4821,0;

Duplicates ChEBI194359

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194359.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194359.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194359.sdf

Formula	C₆H₁₁NO₃S
MW	177.22
InChIKey	RYGLCORNOFFGTB-AUDIXQRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.87
logP	0.3296
PSA	91.7
MR	43.3205
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.14673
PM7_Total_Energy_ev	-2135.24624
PM7_Electronic_Energy_ev	-10684.76987
PM7_Dipole_Debye	2.30782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.698
PM7_LUMO_Energy_ev	-0.111
PM7_COSMO_Area_square_ang	203.92
PM7_COSMO_Volue_cubic_ang	209.03
PM7_Electron_Affinity_ev	0.111
PM7_Ionization_Energy_ev	8.698
PM7_Energy_Gap_ev	8.587
PM7_Global_Hardness_ev	4.2935
PM7_Global_Softness_ev	0.232910213112845
PM7_Chemical_Potential_ev	-4.4045
PM7_Electronigativity_ev	4.4045
PM7_Back_Donation_Energy_ev	-1.073375
PM7_Electrophilicity_ev	2.2591848433678816
OPENEYE_Name	(2~{R})-2-acetamido-3-methylsulfanyl-propanoic acid
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)/f/h7,9H
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:3,4,5,1,6,2,7,8,9,10,11/E:(9,10)/F:3,4,5,1,6,2,7,8,10,9,11/rA:22cCCCCCCNOOOSHHHHHHHHHHH/rB:;s1;;;s2s5;s1s6;d1;d2;s2;s4s5;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;s10;/rC:;-.866,2.2321,0;-.5,-.866,0;2.5981,.2321,0;.866,1.2321,0;0,1.7321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;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;-1.299,3.4821,0;
Duplicates	ChEBI194359
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194359.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194359.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194359.sdf