CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38542_t1 (12375)

Formula C₅H₁₀N₂O₂S

MW 162.21

InChIKey UQPCYYMBVGQHQT-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 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 0.5301

PSA 75.04

MR 41.574

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.7774

PM7_Total_Energy_ev -1886.68446

PM7_Electronic_Energy_ev -9184.60583

PM7_Dipole_Debye 4.39568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.932

PM7_LUMO_Energy_ev -1.107

PM7_COSMO_Area_square_ang 188.53

PM7_COSMO_Volue_cubic_ang 194.01

PM7_Electron_Affinity_ev 1.107

PM7_Ionization_Energy_ev 8.932

PM7_Energy_Gap_ev 7.825

PM7_Global_Hardness_ev 3.9125

PM7_Global_Softness_ev 0.25559105431309903

PM7_Chemical_Potential_ev -5.0195

PM7_Electronigativity_ev 5.0195

PM7_Back_Donation_Energy_ev -0.978125

PM7_Electrophilicity_ev 3.2198569009584666

OPENEYE_Name (2~{S})-~{N},~{N}-dimethyl-2-methylsulfanyl-2-nitroso-acetamide

SMILES C(C(=O)N(C)C)(N=O)SC

Canonical_SMILES CS[C@@H](C(=O)N(C)C)N=O

InChI 1/C5H10N2O2S/c1-7(2)5(8)4(6-9)10-3/h4H,1-3H3

InChI_3D 1S/C5H10N2O2S/c1-7(2)5(8)4(6-9)10-3/h4H,1-3H3/t4-/m0/s1

AuxInfo 1/0/N:3,4,5,1,2,6,7,8,9,10/E:(1,2)/rA:20cCCCCCNNOOSHHHHHHHHHH/rB:s1;;;;s1;s2s3s4;d2;d6;s1s5;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;0,1,0;-1.7321,1,0;-.866,2.5,0;0,-2,0;1,0,0;-.866,1.5,0;.866,1.5,0;1.5,-.866,0;0,-1,0;-.5,0,0;-1.9821,1.433,0;-1.4821,.567,0;-2.1651,.75,0;-1.366,2.5,0;-.866,3,0;-.366,2.5,0;.5,-2,0;-.5,-2,0;0,-2.5,0;

Duplicates ChEBI38542_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38542_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38542_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38542_t1.sdf

Formula	C₅H₁₀N₂O₂S
MW	162.21
InChIKey	UQPCYYMBVGQHQT-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	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	0.5301
PSA	75.04
MR	41.574
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.7774
PM7_Total_Energy_ev	-1886.68446
PM7_Electronic_Energy_ev	-9184.60583
PM7_Dipole_Debye	4.39568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.932
PM7_LUMO_Energy_ev	-1.107
PM7_COSMO_Area_square_ang	188.53
PM7_COSMO_Volue_cubic_ang	194.01
PM7_Electron_Affinity_ev	1.107
PM7_Ionization_Energy_ev	8.932
PM7_Energy_Gap_ev	7.825
PM7_Global_Hardness_ev	3.9125
PM7_Global_Softness_ev	0.25559105431309903
PM7_Chemical_Potential_ev	-5.0195
PM7_Electronigativity_ev	5.0195
PM7_Back_Donation_Energy_ev	-0.978125
PM7_Electrophilicity_ev	3.2198569009584666
OPENEYE_Name	(2~{S})-~{N},~{N}-dimethyl-2-methylsulfanyl-2-nitroso-acetamide
SMILES	C(C(=O)N(C)C)(N=O)SC
Canonical_SMILES	CS[C@@H](C(=O)N(C)C)N=O
InChI	1/C5H10N2O2S/c1-7(2)5(8)4(6-9)10-3/h4H,1-3H3
InChI_3D	1S/C5H10N2O2S/c1-7(2)5(8)4(6-9)10-3/h4H,1-3H3/t4-/m0/s1
AuxInfo	1/0/N:3,4,5,1,2,6,7,8,9,10/E:(1,2)/rA:20cCCCCCNNOOSHHHHHHHHHH/rB:s1;;;;s1;s2s3s4;d2;d6;s1s5;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;/rC:;0,1,0;-1.7321,1,0;-.866,2.5,0;0,-2,0;1,0,0;-.866,1.5,0;.866,1.5,0;1.5,-.866,0;0,-1,0;-.5,0,0;-1.9821,1.433,0;-1.4821,.567,0;-2.1651,.75,0;-1.366,2.5,0;-.866,3,0;-.366,2.5,0;.5,-2,0;-.5,-2,0;0,-2.5,0;
Duplicates	ChEBI38542_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38542_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38542_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38542_t1.sdf