CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38542_t0 (12374)

Formula C₅H₁₀N₂O₂S

MW 162.21

InChIKey KIDWGGCIROEJJW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 0.2253

PSA 78.2

MR 41.2505

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.28434

PM7_Total_Energy_ev -1887.49128

PM7_Electronic_Energy_ev -9177.78784

PM7_Dipole_Debye 2.74201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.761

PM7_LUMO_Energy_ev -0.596

PM7_COSMO_Area_square_ang 188.74

PM7_COSMO_Volue_cubic_ang 193.49

PM7_Electron_Affinity_ev 0.596

PM7_Ionization_Energy_ev 8.761

PM7_Energy_Gap_ev 8.165

PM7_Global_Hardness_ev 4.0825

PM7_Global_Softness_ev 0.2449479485609308

PM7_Chemical_Potential_ev -4.6785

PM7_Electronigativity_ev 4.6785

PM7_Back_Donation_Energy_ev -1.020625

PM7_Electrophilicity_ev 2.68075471524801

OPENEYE_Name methyl (1~{Z})-2-(dimethylamino)-~{N}-hydroxy-2-oxo-ethanimidothioate

SMILES C(=NO)(C(=O)N(C)C)SC

Canonical_SMILES CS/C(=NO)/C(=O)N(C)C

InChI 1/C5H10N2O2S/c1-7(2)5(8)4(6-9)10-3/h9H,1-3H3

InChI_3D 1S/C5H10N2O2S/c1-7(2)5(8)4(6-9)10-3/h9H,1-3H3/b6-4-

AuxInfo 1/0/N:3,4,5,1,2,6,7,8,9,10/E:(1,2)/rA:20nCCCCCNNOOSHHHHHHHHHH/rB:s1;;;;w1;s2s3s4;d2;s6;s1s5;s3;s3;s3;s4;s4;s4;s5;s5;s5;s9;/rC:;-.5,-.866,0;-.5,-2.5981,0;1,-1.7321,0;0,1.7321,0;1,0,0;0,-1.7321,0;-1.5,-.866,0;1.5,.866,0;-.5,.866,0;-.067,-2.8481,0;-.933,-2.3481,0;-.75,-3.0311,0;1,-1.2321,0;1,-2.2321,0;1.5,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;2,.866,0;

Duplicates ChEBI38542_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38542_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38542_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38542_t0.sdf

Formula	C₅H₁₀N₂O₂S
MW	162.21
InChIKey	KIDWGGCIROEJJW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	0.2253
PSA	78.2
MR	41.2505
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.28434
PM7_Total_Energy_ev	-1887.49128
PM7_Electronic_Energy_ev	-9177.78784
PM7_Dipole_Debye	2.74201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.761
PM7_LUMO_Energy_ev	-0.596
PM7_COSMO_Area_square_ang	188.74
PM7_COSMO_Volue_cubic_ang	193.49
PM7_Electron_Affinity_ev	0.596
PM7_Ionization_Energy_ev	8.761
PM7_Energy_Gap_ev	8.165
PM7_Global_Hardness_ev	4.0825
PM7_Global_Softness_ev	0.2449479485609308
PM7_Chemical_Potential_ev	-4.6785
PM7_Electronigativity_ev	4.6785
PM7_Back_Donation_Energy_ev	-1.020625
PM7_Electrophilicity_ev	2.68075471524801
OPENEYE_Name	methyl (1~{Z})-2-(dimethylamino)-~{N}-hydroxy-2-oxo-ethanimidothioate
SMILES	C(=NO)(C(=O)N(C)C)SC
Canonical_SMILES	CS/C(=NO)/C(=O)N(C)C
InChI	1/C5H10N2O2S/c1-7(2)5(8)4(6-9)10-3/h9H,1-3H3
InChI_3D	1S/C5H10N2O2S/c1-7(2)5(8)4(6-9)10-3/h9H,1-3H3/b6-4-
AuxInfo	1/0/N:3,4,5,1,2,6,7,8,9,10/E:(1,2)/rA:20nCCCCCNNOOSHHHHHHHHHH/rB:s1;;;;w1;s2s3s4;d2;s6;s1s5;s3;s3;s3;s4;s4;s4;s5;s5;s5;s9;/rC:;-.5,-.866,0;-.5,-2.5981,0;1,-1.7321,0;0,1.7321,0;1,0,0;0,-1.7321,0;-1.5,-.866,0;1.5,.866,0;-.5,.866,0;-.067,-2.8481,0;-.933,-2.3481,0;-.75,-3.0311,0;1,-1.2321,0;1,-2.2321,0;1.5,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;2,.866,0;
Duplicates	ChEBI38542_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38542_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38542_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38542_t0.sdf