CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17853_p0 (6673)

Formula C₄H₉NOS

MW 119.18

InChIKey YBWLIIDAKFNRBL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.01

logP 0.9251

PSA 68.39

MR 31.8404

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.55517

PM7_Total_Energy_ev -1271.21652

PM7_Electronic_Energy_ev -5155.87759

PM7_Dipole_Debye 2.90901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.383

PM7_LUMO_Energy_ev -0.751

PM7_COSMO_Area_square_ang 157.91

PM7_COSMO_Volue_cubic_ang 148.59

PM7_Electron_Affinity_ev 0.751

PM7_Ionization_Energy_ev 9.383

PM7_Energy_Gap_ev 8.632

PM7_Global_Hardness_ev 4.316

PM7_Global_Softness_ev 0.23169601482854496

PM7_Chemical_Potential_ev -5.067

PM7_Electronigativity_ev 5.067

PM7_Back_Donation_Energy_ev -1.079

PM7_Electrophilicity_ev 2.974338392029657

OPENEYE_Name ~{S}-(2-aminoethyl) ethanethioate

SMILES C(=O)(C)SCCN

Canonical_SMILES CC(=O)SCCN

InChI 1/C4H9NOS/c1-4(6)7-3-2-5/h2-3,5H2,1H3

InChI_3D 1S/C4H9NOS/c1-4(6)7-3-2-5/h2-3,5H2,1H3

AuxInfo 1/0/N:2,3,4,1,5,6,7/rA:16nCCCCNOSHHHHHHHHH/rB:s1;;s3;s3;d1;s1s4;s2;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;-.5,-.866,0;.5,2.5981,0;0,1.7321,0;1,3.4641,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-.433,1.9821,0;.75,3.8971,0;1.5,3.4641,0;

Duplicates ChEBI17853_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17853_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17853_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17853_p0.sdf

Formula	C₄H₉NOS
MW	119.18
InChIKey	YBWLIIDAKFNRBL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.01
logP	0.9251
PSA	68.39
MR	31.8404
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.55517
PM7_Total_Energy_ev	-1271.21652
PM7_Electronic_Energy_ev	-5155.87759
PM7_Dipole_Debye	2.90901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.383
PM7_LUMO_Energy_ev	-0.751
PM7_COSMO_Area_square_ang	157.91
PM7_COSMO_Volue_cubic_ang	148.59
PM7_Electron_Affinity_ev	0.751
PM7_Ionization_Energy_ev	9.383
PM7_Energy_Gap_ev	8.632
PM7_Global_Hardness_ev	4.316
PM7_Global_Softness_ev	0.23169601482854496
PM7_Chemical_Potential_ev	-5.067
PM7_Electronigativity_ev	5.067
PM7_Back_Donation_Energy_ev	-1.079
PM7_Electrophilicity_ev	2.974338392029657
OPENEYE_Name	~{S}-(2-aminoethyl) ethanethioate
SMILES	C(=O)(C)SCCN
Canonical_SMILES	CC(=O)SCCN
InChI	1/C4H9NOS/c1-4(6)7-3-2-5/h2-3,5H2,1H3
InChI_3D	1S/C4H9NOS/c1-4(6)7-3-2-5/h2-3,5H2,1H3
AuxInfo	1/0/N:2,3,4,1,5,6,7/rA:16nCCCCNOSHHHHHHHHH/rB:s1;;s3;s3;d1;s1s4;s2;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;-.5,-.866,0;.5,2.5981,0;0,1.7321,0;1,3.4641,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-.433,1.9821,0;.75,3.8971,0;1.5,3.4641,0;
Duplicates	ChEBI17853_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17853_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17853_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17853_p0.sdf