CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36392_p7 (11810)

Formula C₄H₁₀NS

MW 104.19

InChIKey BRNULMACUQOKMR-COXYCKSYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 16

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP -0.04

logP 0.8658

PSA 41.91

MR 34.4984

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.00576

PM7_Total_Energy_ev -982.6024

PM7_Electronic_Energy_ev -4456.85199

PM7_Dipole_Debye 7.62293

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.664

PM7_LUMO_Energy_ev -4.288

PM7_COSMO_Area_square_ang 136

PM7_COSMO_Volue_cubic_ang 132.7

PM7_Electron_Affinity_ev 4.288

PM7_Ionization_Energy_ev 12.664

PM7_Energy_Gap_ev 8.376

PM7_Global_Hardness_ev 4.188

PM7_Global_Softness_ev 0.2387774594078319

PM7_Chemical_Potential_ev -8.476

PM7_Electronigativity_ev 8.476

PM7_Back_Donation_Energy_ev -1.047

PM7_Electrophilicity_ev 8.577193887297039

OPENEYE_Name thiomorpholin-4-ium

SMILES C1CSCC[NH2+]1

Canonical_SMILES C1CSCC[NH2+]1

InChI 1/C4H9NS/c1-3-6-4-2-5-1/h5H,1-4H2/p+1/fC4H10NS/h5H/q+1

InChI_3D 1S/C4H9NS/c1-3-6-4-2-5-1/h5H,1-4H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6/E:(1,2)(3,4)/F:m/E:m/rA:16nCCCCN+SHHHHHHHHHH/rB:;s1;s2;s1s2;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.1885,-.8808,0;.5465,-.8808,0;

Duplicates ChEBI36392_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36392_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36392_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36392_p7.sdf

Formula	C₄H₁₀NS
MW	104.19
InChIKey	BRNULMACUQOKMR-COXYCKSYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	16
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	-0.04
logP	0.8658
PSA	41.91
MR	34.4984
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.00576
PM7_Total_Energy_ev	-982.6024
PM7_Electronic_Energy_ev	-4456.85199
PM7_Dipole_Debye	7.62293
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.664
PM7_LUMO_Energy_ev	-4.288
PM7_COSMO_Area_square_ang	136
PM7_COSMO_Volue_cubic_ang	132.7
PM7_Electron_Affinity_ev	4.288
PM7_Ionization_Energy_ev	12.664
PM7_Energy_Gap_ev	8.376
PM7_Global_Hardness_ev	4.188
PM7_Global_Softness_ev	0.2387774594078319
PM7_Chemical_Potential_ev	-8.476
PM7_Electronigativity_ev	8.476
PM7_Back_Donation_Energy_ev	-1.047
PM7_Electrophilicity_ev	8.577193887297039
OPENEYE_Name	thiomorpholin-4-ium
SMILES	C1CSCC[NH2+]1
Canonical_SMILES	C1CSCC[NH2+]1
InChI	1/C4H9NS/c1-3-6-4-2-5-1/h5H,1-4H2/p+1/fC4H10NS/h5H/q+1
InChI_3D	1S/C4H9NS/c1-3-6-4-2-5-1/h5H,1-4H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6/E:(1,2)(3,4)/F:m/E:m/rA:16nCCCCN+SHHHHHHHHHH/rB:;s1;s2;s1s2;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.1885,-.8808,0;.5465,-.8808,0;
Duplicates	ChEBI36392_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36392_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36392_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36392_p7.sdf