CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46799_p7 (13699)

Formula C₂H₅NOS

MW 91.13

InChIKey CYFJIBWZIQDUSZ-TULZNQERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP -1.3153

PSA 83.51

MR 23.8221

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.62979

PM7_Total_Energy_ev -969.93839

PM7_Electronic_Energy_ev -3193.97837

PM7_Dipole_Debye 15.36691

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.232

PM7_LUMO_Energy_ev -0.598

PM7_COSMO_Area_square_ang 121.53

PM7_COSMO_Volue_cubic_ang 108.45

PM7_Electron_Affinity_ev 0.598

PM7_Ionization_Energy_ev 7.232

PM7_Energy_Gap_ev 6.634

PM7_Global_Hardness_ev 3.317

PM7_Global_Softness_ev 0.3014772384684956

PM7_Chemical_Potential_ev -3.915

PM7_Electronigativity_ev 3.915

PM7_Back_Donation_Energy_ev -0.82925

PM7_Electrophilicity_ev 2.310404733192644

OPENEYE_Name 2-azaniumylethanethioate

SMILES C(=O)(C[NH3+])[S-]

Canonical_SMILES SC(=O)C[NH3+]

InChI 1/C2H5NOS/c3-1-2(4)5/h1,3H2,(H,4,5)/f/h3H

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

AuxInfo 1/1/N:2,1,3,4,5/F:m/rA:10nCCN+OS-HHHHH/rB:s1;s2;d1;s1;s2;s2;s3;s3;s3;/rC:;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;

Duplicates ChEBI46799_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46799_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46799_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46799_p7.sdf

Formula	C₂H₅NOS
MW	91.13
InChIKey	CYFJIBWZIQDUSZ-TULZNQERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	-1.3153
PSA	83.51
MR	23.8221
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.62979
PM7_Total_Energy_ev	-969.93839
PM7_Electronic_Energy_ev	-3193.97837
PM7_Dipole_Debye	15.36691
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.232
PM7_LUMO_Energy_ev	-0.598
PM7_COSMO_Area_square_ang	121.53
PM7_COSMO_Volue_cubic_ang	108.45
PM7_Electron_Affinity_ev	0.598
PM7_Ionization_Energy_ev	7.232
PM7_Energy_Gap_ev	6.634
PM7_Global_Hardness_ev	3.317
PM7_Global_Softness_ev	0.3014772384684956
PM7_Chemical_Potential_ev	-3.915
PM7_Electronigativity_ev	3.915
PM7_Back_Donation_Energy_ev	-0.82925
PM7_Electrophilicity_ev	2.310404733192644
OPENEYE_Name	2-azaniumylethanethioate
SMILES	C(=O)(C[NH3+])[S-]
Canonical_SMILES	SC(=O)C[NH3+]
InChI	1/C2H5NOS/c3-1-2(4)5/h1,3H2,(H,4,5)/f/h3H
InChI_3D	1S/C2H5NOS/c3-1-2(4)5/h1,3H2,(H,4,5)/p+1
AuxInfo	1/1/N:2,1,3,4,5/F:m/rA:10nCCN+OS-HHHHH/rB:s1;s2;d1;s1;s2;s2;s3;s3;s3;/rC:;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;
Duplicates	ChEBI46799_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46799_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46799_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46799_p7.sdf