CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46799_p0 (13698)

Formula C₂H₅NOS

MW 91.13

InChIKey CYFJIBWZIQDUSZ-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP 0.1018

PSA 81.89

MR 22.5644

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.02348

PM7_Total_Energy_ev -971.44132

PM7_Electronic_Energy_ev -3187.80899

PM7_Dipole_Debye 1.53534

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.002

PM7_LUMO_Energy_ev -1.451

PM7_COSMO_Area_square_ang 119.85

PM7_COSMO_Volue_cubic_ang 107.22

PM7_Electron_Affinity_ev 1.451

PM7_Ionization_Energy_ev 10.002

PM7_Energy_Gap_ev 8.551

PM7_Global_Hardness_ev 4.2755

PM7_Global_Softness_ev 0.2338907730090048

PM7_Chemical_Potential_ev -5.7265

PM7_Electronigativity_ev 5.7265

PM7_Back_Donation_Energy_ev -1.068875

PM7_Electrophilicity_ev 3.834966933691966

OPENEYE_Name 2-aminoethanethioic S-acid

SMILES C(=O)(CN)S

Canonical_SMILES NCC(=O)S

InChI 1/C2H5NOS/c3-1-2(4)5/h1,3H2,(H,4,5)/f/h5H

InChI_3D 1S/C2H5NOS/c3-1-2(4)5/h1,3H2,(H,4,5)

AuxInfo 1/1/N:2,1,3,4,5/F:m/rA:10nCCNOSHHHHH/rB:s1;s2;d1;s1;s2;s2;s3;s3;s5;/rC:;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-1.5,-1.7321,0;-.75,-2.1651,0;-.25,1.299,0;

Duplicates ChEBI46799_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46799_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46799_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46799_p0.sdf

Formula	C₂H₅NOS
MW	91.13
InChIKey	CYFJIBWZIQDUSZ-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	0.1018
PSA	81.89
MR	22.5644
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.02348
PM7_Total_Energy_ev	-971.44132
PM7_Electronic_Energy_ev	-3187.80899
PM7_Dipole_Debye	1.53534
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.002
PM7_LUMO_Energy_ev	-1.451
PM7_COSMO_Area_square_ang	119.85
PM7_COSMO_Volue_cubic_ang	107.22
PM7_Electron_Affinity_ev	1.451
PM7_Ionization_Energy_ev	10.002
PM7_Energy_Gap_ev	8.551
PM7_Global_Hardness_ev	4.2755
PM7_Global_Softness_ev	0.2338907730090048
PM7_Chemical_Potential_ev	-5.7265
PM7_Electronigativity_ev	5.7265
PM7_Back_Donation_Energy_ev	-1.068875
PM7_Electrophilicity_ev	3.834966933691966
OPENEYE_Name	2-aminoethanethioic S-acid
SMILES	C(=O)(CN)S
Canonical_SMILES	NCC(=O)S
InChI	1/C2H5NOS/c3-1-2(4)5/h1,3H2,(H,4,5)/f/h5H
InChI_3D	1S/C2H5NOS/c3-1-2(4)5/h1,3H2,(H,4,5)
AuxInfo	1/1/N:2,1,3,4,5/F:m/rA:10nCCNOSHHHHH/rB:s1;s2;d1;s1;s2;s2;s3;s3;s5;/rC:;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-1.5,-1.7321,0;-.75,-2.1651,0;-.25,1.299,0;
Duplicates	ChEBI46799_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46799_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46799_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46799_p0.sdf