CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38731 (12464)

Formula C₃H₇NOS

MW 105.15

InChIKey NSJNRJYQQPRCLF-JLSKMEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.25

logP 0.0531

PSA 67.9

MR 27.4657

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.06636

PM7_Total_Energy_ev -1121.57738

PM7_Electronic_Energy_ev -4237.35948

PM7_Dipole_Debye 3.24229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.393

PM7_LUMO_Energy_ev -0.91

PM7_COSMO_Area_square_ang 138.39

PM7_COSMO_Volue_cubic_ang 127.43

PM7_Electron_Affinity_ev 0.91

PM7_Ionization_Energy_ev 9.393

PM7_Energy_Gap_ev 8.483

PM7_Global_Hardness_ev 4.2415

PM7_Global_Softness_ev 0.23576564894494872

PM7_Chemical_Potential_ev -5.1515

PM7_Electronigativity_ev 5.1515

PM7_Back_Donation_Energy_ev -1.060375

PM7_Electrophilicity_ev 3.128368766945656

OPENEYE_Name ~{N}-methyl-2-sulfanyl-acetamide

SMILES C(=O)(CS)NC

Canonical_SMILES CNC(=O)CS

InChI 1/C3H7NOS/c1-4-3(5)2-6/h6H,2H2,1H3,(H,4,5)/f/h4H

InChI_3D 1S/C3H7NOS/c1-4-3(5)2-6/h6H,2H2,1H3,(H,4,5)

AuxInfo 1/1/N:2,3,1,4,5,6/F:m/rA:13nCCCNOSHHHHHHH/rB:;s1;s1s2;d1;s3;s2;s2;s2;s3;s3;s4;s6;/rC:;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-1,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.067,-1.116,0;-.933,-.616,0;-1,.866,0;-.75,-2.1651,0;

Duplicates ChEBI38731

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38731.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38731.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38731.sdf

Formula	C₃H₇NOS
MW	105.15
InChIKey	NSJNRJYQQPRCLF-JLSKMEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.25
logP	0.0531
PSA	67.9
MR	27.4657
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.06636
PM7_Total_Energy_ev	-1121.57738
PM7_Electronic_Energy_ev	-4237.35948
PM7_Dipole_Debye	3.24229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.393
PM7_LUMO_Energy_ev	-0.91
PM7_COSMO_Area_square_ang	138.39
PM7_COSMO_Volue_cubic_ang	127.43
PM7_Electron_Affinity_ev	0.91
PM7_Ionization_Energy_ev	9.393
PM7_Energy_Gap_ev	8.483
PM7_Global_Hardness_ev	4.2415
PM7_Global_Softness_ev	0.23576564894494872
PM7_Chemical_Potential_ev	-5.1515
PM7_Electronigativity_ev	5.1515
PM7_Back_Donation_Energy_ev	-1.060375
PM7_Electrophilicity_ev	3.128368766945656
OPENEYE_Name	~{N}-methyl-2-sulfanyl-acetamide
SMILES	C(=O)(CS)NC
Canonical_SMILES	CNC(=O)CS
InChI	1/C3H7NOS/c1-4-3(5)2-6/h6H,2H2,1H3,(H,4,5)/f/h4H
InChI_3D	1S/C3H7NOS/c1-4-3(5)2-6/h6H,2H2,1H3,(H,4,5)
AuxInfo	1/1/N:2,3,1,4,5,6/F:m/rA:13nCCCNOSHHHHHHH/rB:;s1;s1s2;d1;s3;s2;s2;s2;s3;s3;s4;s6;/rC:;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-1,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.067,-1.116,0;-.933,-.616,0;-1,.866,0;-.75,-2.1651,0;
Duplicates	ChEBI38731
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38731.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38731.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38731.sdf