CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6835 (3088)

Formula C₅H₁₀N₂O₂S

MW 162.21

InChIKey UHXUZOCRWCRNSJ-BRMMOCHJNA-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 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 1.4297

PSA 75.99

MR 41.9007

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.8401

PM7_Total_Energy_ev -1887.91481

PM7_Electronic_Energy_ev -8950.16136

PM7_Dipole_Debye 3.6321

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.764

PM7_LUMO_Energy_ev -0.428

PM7_COSMO_Area_square_ang 197.45

PM7_COSMO_Volue_cubic_ang 191.41

PM7_Electron_Affinity_ev 0.428

PM7_Ionization_Energy_ev 8.764

PM7_Energy_Gap_ev 8.336

PM7_Global_Hardness_ev 4.168

PM7_Global_Softness_ev 0.2399232245681382

PM7_Chemical_Potential_ev -4.596

PM7_Electronigativity_ev 4.596

PM7_Back_Donation_Energy_ev -1.042

PM7_Electrophilicity_ev 2.533975047984645

OPENEYE_Name methyl (1~{E})-~{N}-(methylcarbamoyloxy)ethanimidothioate

SMILES C(=NOC(=O)NC)(C)SC

Canonical_SMILES CNC(=O)O/N=C(/SC)C

InChI 1/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/f/h6H

InChI_3D 1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+

AuxInfo 1/1/N:3,4,5,1,2,7,6,8,9,10/F:m/rA:20nCCCCCNNOOSHHHHHHHHHH/rB:;s1;;;w1;s2s4;d2;s2s6;s1s5;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;/rC:;2.5,-.866,0;-.5,-.866,0;2.5,-2.5981,0;0,1.7321,0;1,0,0;3,-1.7321,0;3,0,0;1.5,-.866,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;2.067,-2.3481,0;2.933,-2.8481,0;2.25,-3.0311,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;3.5,-1.7321,0;

Duplicates ChEBI6835

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6835.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6835.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6835.sdf

Formula	C₅H₁₀N₂O₂S
MW	162.21
InChIKey	UHXUZOCRWCRNSJ-BRMMOCHJNA-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	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	1.4297
PSA	75.99
MR	41.9007
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.8401
PM7_Total_Energy_ev	-1887.91481
PM7_Electronic_Energy_ev	-8950.16136
PM7_Dipole_Debye	3.6321
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.764
PM7_LUMO_Energy_ev	-0.428
PM7_COSMO_Area_square_ang	197.45
PM7_COSMO_Volue_cubic_ang	191.41
PM7_Electron_Affinity_ev	0.428
PM7_Ionization_Energy_ev	8.764
PM7_Energy_Gap_ev	8.336
PM7_Global_Hardness_ev	4.168
PM7_Global_Softness_ev	0.2399232245681382
PM7_Chemical_Potential_ev	-4.596
PM7_Electronigativity_ev	4.596
PM7_Back_Donation_Energy_ev	-1.042
PM7_Electrophilicity_ev	2.533975047984645
OPENEYE_Name	methyl (1~{E})-~{N}-(methylcarbamoyloxy)ethanimidothioate
SMILES	C(=NOC(=O)NC)(C)SC
Canonical_SMILES	CNC(=O)O/N=C(/SC)C
InChI	1/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/f/h6H
InChI_3D	1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+
AuxInfo	1/1/N:3,4,5,1,2,7,6,8,9,10/F:m/rA:20nCCCCCNNOOSHHHHHHHHHH/rB:;s1;;;w1;s2s4;d2;s2s6;s1s5;s3;s3;s3;s4;s4;s4;s5;s5;s5;s7;/rC:;2.5,-.866,0;-.5,-.866,0;2.5,-2.5981,0;0,1.7321,0;1,0,0;3,-1.7321,0;3,0,0;1.5,-.866,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;2.067,-2.3481,0;2.933,-2.8481,0;2.25,-3.0311,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;3.5,-1.7321,0;
Duplicates	ChEBI6835
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6835.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6835.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6835.sdf