CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38996_s0 (12584)

Formula C₆H₁₃NO₂S

MW 163.23

InChIKey DCXJVTJCKCFBDZ-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.43

logP 0.2373

PSA 74.63

MR 42.7105

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.58592

PM7_Total_Energy_ev -1866.46952

PM7_Electronic_Energy_ev -9226.32385

PM7_Dipole_Debye 4.34408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.824

PM7_LUMO_Energy_ev -0.235

PM7_COSMO_Area_square_ang 201.63

PM7_COSMO_Volue_cubic_ang 203.07

PM7_Electron_Affinity_ev 0.235

PM7_Ionization_Energy_ev 8.824

PM7_Energy_Gap_ev 8.589

PM7_Global_Hardness_ev 4.2945

PM7_Global_Softness_ev 0.23285597857724996

PM7_Chemical_Potential_ev -4.5295

PM7_Electronigativity_ev 4.5295

PM7_Back_Donation_Energy_ev -1.073625

PM7_Electrophilicity_ev 2.388679735708464

OPENEYE_Name (2~{R})-2-(2-hydroxyethylsulfanyl)-~{N}-methyl-propanamide

SMILES C(=O)(C(C)SCCO)NC

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

InChI 1/C6H13NO2S/c1-5(6(9)7-2)10-4-3-8/h5,8H,3-4H2,1-2H3,(H,7,9)/f/h7H

InChI_3D 1S/C6H13NO2S/c1-5(6(9)7-2)10-4-3-8/h5,8H,3-4H2,1-2H3,(H,7,9)/t5-/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,1,7,9,8,10/F:m/rA:23cCCCCCCNOOSHHHHHHHHHHHHH/rB:;;;s4;s1s2;s1s3;d1;s4;s5s6;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s9;/rC:;-1,-1.7321,0;0,1.7321,0;-3.0981,.634,0;-2.2321,.134,0;-.5,-.866,0;-.5,.866,0;1,0,0;-3.9641,1.134,0;-1.366,-.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-2.8481,1.067,0;-3.3481,.201,0;-2.4821,-.299,0;-1.9821,.567,0;-.067,-1.116,0;-1,.866,0;-3.9641,1.634,0;

Duplicates ChEBI38996_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38996_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38996_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38996_s0.sdf

Formula	C₆H₁₃NO₂S
MW	163.23
InChIKey	DCXJVTJCKCFBDZ-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.43
logP	0.2373
PSA	74.63
MR	42.7105
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.58592
PM7_Total_Energy_ev	-1866.46952
PM7_Electronic_Energy_ev	-9226.32385
PM7_Dipole_Debye	4.34408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.824
PM7_LUMO_Energy_ev	-0.235
PM7_COSMO_Area_square_ang	201.63
PM7_COSMO_Volue_cubic_ang	203.07
PM7_Electron_Affinity_ev	0.235
PM7_Ionization_Energy_ev	8.824
PM7_Energy_Gap_ev	8.589
PM7_Global_Hardness_ev	4.2945
PM7_Global_Softness_ev	0.23285597857724996
PM7_Chemical_Potential_ev	-4.5295
PM7_Electronigativity_ev	4.5295
PM7_Back_Donation_Energy_ev	-1.073625
PM7_Electrophilicity_ev	2.388679735708464
OPENEYE_Name	(2~{R})-2-(2-hydroxyethylsulfanyl)-~{N}-methyl-propanamide
SMILES	C(=O)(C(C)SCCO)NC
Canonical_SMILES	C[C@H](C(=O)NC)SCCO
InChI	1/C6H13NO2S/c1-5(6(9)7-2)10-4-3-8/h5,8H,3-4H2,1-2H3,(H,7,9)/f/h7H
InChI_3D	1S/C6H13NO2S/c1-5(6(9)7-2)10-4-3-8/h5,8H,3-4H2,1-2H3,(H,7,9)/t5-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,9,8,10/F:m/rA:23cCCCCCCNOOSHHHHHHHHHHHHH/rB:;;;s4;s1s2;s1s3;d1;s4;s5s6;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s9;/rC:;-1,-1.7321,0;0,1.7321,0;-3.0981,.634,0;-2.2321,.134,0;-.5,-.866,0;-.5,.866,0;1,0,0;-3.9641,1.134,0;-1.366,-.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-2.8481,1.067,0;-3.3481,.201,0;-2.4821,-.299,0;-1.9821,.567,0;-.067,-1.116,0;-1,.866,0;-3.9641,1.634,0;
Duplicates	ChEBI38996_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38996_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38996_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38996_s0.sdf